# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 1053400'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 N P Se'
_chemical_formula_sum            'C20 H20 N P Se'
_chemical_formula_weight         384.30
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.0159(11)
_cell_length_b                   9.3867(17)
_cell_length_c                   9.5866(17)
_cell_angle_alpha                106.872(16)
_cell_angle_beta                 107.869(16)
_cell_angle_gamma                103.345(15)
_cell_volume                     461.65(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2035
_cell_measurement_theta_min      5.2598
_cell_measurement_theta_max      70.7703

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             196
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.25106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3019
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.26
_diffrn_reflns_theta_max         70.94
_reflns_number_total             2114
_reflns_number_gt                2081
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1166P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_number_reflns         2114
_refine_ls_number_parameters     210
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.007

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.4647 0.8027 0.6016 0.0642(3) Uani 1 1 d . . .
P1 P 0.6400(3) 0.82209(16) 0.44331(17) 0.0480(3) Uani 1 1 d . . .
C15 C 0.8858(11) 1.0133(7) 0.5188(8) 0.0527(12) Uani 1 1 d . . .
N1 N 0.7801(9) 0.6911(6) 0.3995(6) 0.0515(10) Uani 1 1 d . . .
H1 H 0.9219 0.7221 0.3937 0.062 Uiso 1 1 calc R . .
C1 C 0.6651(12) 0.5253(7) 0.3709(8) 0.0545(12) Uani 1 1 d . . .
H1A H 0.4859 0.5026 0.3417 0.065 Uiso 1 1 calc R . .
C5 C 0.5852(17) 0.1421(9) 0.0535(10) 0.0757(19) Uani 1 1 d . . .
H5 H 0.4845 0.0356 0.0109 0.091 Uiso 1 1 calc R . .
C3 C 0.6984(12) 0.4124(7) 0.2358(7) 0.0531(12) Uani 1 1 d . . .
C4 C 0.5487(15) 0.2520(8) 0.1677(9) 0.0660(16) Uani 1 1 d . . .
H4 H 0.4220 0.2184 0.1999 0.079 Uiso 1 1 calc R . .
C6 C 0.7671(18) 0.1882(10) 0.0024(10) 0.078(2) Uani 1 1 d . . .
H6 H 0.7906 0.1139 -0.0749 0.094 Uiso 1 1 calc R . .
C20 C 1.0482(15) 1.0833(9) 0.6774(10) 0.0699(18) Uani 1 1 d . . .
H20 H 1.0309 1.0327 0.7457 0.084 Uiso 1 1 calc R . .
C17 C 1.1043(18) 1.2338(10) 0.4770(12) 0.077(2) Uani 1 1 d . . .
H17 H 1.1227 1.2850 0.4094 0.093 Uiso 1 1 calc R . .
C16 C 0.9137(14) 1.0882(9) 0.4169(9) 0.0637(15) Uani 1 1 d . . .
H16 H 0.8063 1.0416 0.3097 0.076 Uiso 1 1 calc R . .
C18 C 1.2648(16) 1.3029(9) 0.6332(12) 0.078(2) Uani 1 1 d . . .
H18 H 1.3929 1.3997 0.6710 0.094 Uiso 1 1 calc R . .
C9 C 0.4169(11) 0.7995(7) 0.2534(7) 0.0529(12) Uani 1 1 d . . .
C14 C 0.2469(13) 0.8771(9) 0.2510(10) 0.0652(16) Uani 1 1 d . . .
H14 H 0.2460 0.9392 0.3459 0.078 Uiso 1 1 calc R . .
C13 C 0.0782(16) 0.8620(13) 0.1070(12) 0.081(2) Uani 1 1 d . . .
H13 H -0.0329 0.9165 0.1063 0.097 Uiso 1 1 calc R . .
C12 C 0.0722(19) 0.7692(12) -0.0330(12) 0.083(3) Uani 1 1 d . . .
H12 H -0.0460 0.7578 -0.1287 0.100 Uiso 1 1 calc R . .
C10 C 0.4182(16) 0.7060(9) 0.1112(9) 0.0698(18) Uani 1 1 d . . .
H10 H 0.5330 0.6544 0.1122 0.084 Uiso 1 1 calc R . .
C8 C 0.8805(14) 0.4584(8) 0.1824(9) 0.0652(15) Uani 1 1 d . . .
H8 H 0.9809 0.5648 0.2235 0.078 Uiso 1 1 calc R . .
C19 C 1.2371(17) 1.2291(11) 0.7349(11) 0.083(2) Uani 1 1 d . . .
H19 H 1.3447 1.2769 0.8419 0.099 Uiso 1 1 calc R . .
C7 C 0.9148(17) 0.3452(11) 0.0663(11) 0.078(2) Uani 1 1 d . . .
H7 H 1.0396 0.3773 0.0322 0.094 Uiso 1 1 calc R . .
C2 C 0.771(2) 0.4945(10) 0.5241(10) 0.076(2) Uani 1 1 d . . .
H2A H 0.9479 0.5196 0.5572 0.114 Uiso 1 1 calc R . .
H2B H 0.6931 0.3847 0.5031 0.114 Uiso 1 1 calc R . .
H2C H 0.7378 0.5602 0.6070 0.114 Uiso 1 1 calc R . .
C11 C 0.243(2) 0.6909(11) -0.0339(10) 0.088(3) Uani 1 1 d . . .
H11 H 0.2412 0.6290 -0.1299 0.106 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 P1 2.1219(15) . ?
P1 N1 1.671(5) . ?
P1 C15 1.815(6) . ?
P1 C9 1.818(6) . ?
C15 C20 1.382(10) . ?
C15 C16 1.387(10) . ?
N1 C1 1.454(7) . ?
N1 H1 0.8600 . ?
C1 C3 1.517(9) . ?
C1 C2 1.551(10) . ?
C1 H1A 0.9800 . ?
C5 C6 1.363(13) . ?
C5 C4 1.381(12) . ?
C5 H5 0.9300 . ?
C3 C8 1.380(10) . ?
C3 C4 1.396(9) . ?
C4 H4 0.9300 . ?
C6 C7 1.370(13) . ?
C6 H6 0.9300 . ?
C20 C19 1.388(12) . ?
C20 H20 0.9300 . ?
C17 C18 1.362(15) . ?
C17 C16 1.388(12) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.377(14) . ?
C18 H18 0.9300 . ?
C9 C14 1.384(9) . ?
C9 C10 1.394(10) . ?
C14 C13 1.384(11) . ?
C14 H14 0.9300 . ?
C13 C12 1.356(14) . ?
C13 H13 0.9300 . ?
C12 C11 1.395(16) . ?
C12 H12 0.9300 . ?
C10 C11 1.408(11) . ?
C10 H10 0.9300 . ?
C8 C7 1.402(10) . ?
C8 H8 0.9300 . ?
C19 H19 0.9300 . ?
C7 H7 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C15 103.6(3) . . ?
N1 P1 C9 105.7(3) . . ?
C15 P1 C9 106.5(3) . . ?
N1 P1 Se1 116.4(2) . . ?
C15 P1 Se1 112.8(2) . . ?
C9 P1 Se1 111.0(2) . . ?
C20 C15 C16 119.8(6) . . ?
C20 C15 P1 120.1(5) . . ?
C16 C15 P1 120.0(5) . . ?
C1 N1 P1 120.8(4) . . ?
C1 N1 H1 119.6 . . ?
P1 N1 H1 119.6 . . ?
N1 C1 C3 112.4(5) . . ?
N1 C1 C2 110.7(6) . . ?
C3 C1 C2 109.7(5) . . ?
N1 C1 H1A 108.0 . . ?
C3 C1 H1A 108.0 . . ?
C2 C1 H1A 108.0 . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C8 C3 C4 117.7(7) . . ?
C8 C3 C1 123.2(6) . . ?
C4 C3 C1 119.0(6) . . ?
C5 C4 C3 121.2(8) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C5 C6 C7 119.1(7) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C15 C20 C19 120.1(8) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C18 C17 C16 121.3(9) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C15 C16 C17 119.0(7) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C17 C18 C19 119.8(8) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C9 C10 120.2(6) . . ?
C14 C9 P1 119.5(5) . . ?
C10 C9 P1 120.3(5) . . ?
C13 C14 C9 119.9(8) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C12 C13 C14 121.1(8) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C12 C11 120.1(8) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C9 C10 C11 119.0(7) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C3 C8 C7 120.2(7) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C18 C19 C20 119.9(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C6 C7 C8 120.9(8) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C12 C11 C10 119.7(9) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 P1 C15 C20 -85.4(6) . . . . ?
C9 P1 C15 C20 163.3(6) . . . . ?
Se1 P1 C15 C20 41.3(6) . . . . ?
N1 P1 C15 C16 93.4(5) . . . . ?
C9 P1 C15 C16 -17.8(6) . . . . ?
Se1 P1 C15 C16 -139.9(5) . . . . ?
C15 P1 N1 C1 165.3(5) . . . . ?
C9 P1 N1 C1 -82.9(5) . . . . ?
Se1 P1 N1 C1 40.8(5) . . . . ?
P1 N1 C1 C3 140.5(5) . . . . ?
P1 N1 C1 C2 -96.5(6) . . . . ?
N1 C1 C3 C8 20.0(8) . . . . ?
C2 C1 C3 C8 -103.5(8) . . . . ?
N1 C1 C3 C4 -164.0(6) . . . . ?
C2 C1 C3 C4 72.4(8) . . . . ?
C6 C5 C4 C3 -0.9(12) . . . . ?
C8 C3 C4 C5 1.5(11) . . . . ?
C1 C3 C4 C5 -174.7(6) . . . . ?
C4 C5 C6 C7 0.2(13) . . . . ?
C16 C15 C20 C19 0.7(12) . . . . ?
P1 C15 C20 C19 179.6(7) . . . . ?
C20 C15 C16 C17 -0.6(10) . . . . ?
P1 C15 C16 C17 -179.5(6) . . . . ?
C18 C17 C16 C15 0.7(13) . . . . ?
C16 C17 C18 C19 -0.9(14) . . . . ?
N1 P1 C9 C14 171.3(6) . . . . ?
C15 P1 C9 C14 -79.0(6) . . . . ?
Se1 P1 C9 C14 44.2(6) . . . . ?
N1 P1 C9 C10 -9.3(7) . . . . ?
C15 P1 C9 C10 100.5(6) . . . . ?
Se1 P1 C9 C10 -136.3(6) . . . . ?
C10 C9 C14 C13 -0.2(12) . . . . ?
P1 C9 C14 C13 179.3(6) . . . . ?
C9 C14 C13 C12 1.5(13) . . . . ?
C14 C13 C12 C11 -2.1(14) . . . . ?
C14 C9 C10 C11 -0.6(12) . . . . ?
P1 C9 C10 C11 -180.0(7) . . . . ?
C4 C3 C8 C7 -1.5(11) . . . . ?
C1 C3 C8 C7 174.5(7) . . . . ?
C17 C18 C19 C20 1.1(15) . . . . ?
C15 C20 C19 C18 -1.0(14) . . . . ?
C5 C6 C7 C8 -0.2(14) . . . . ?
C3 C8 C7 C6 0.9(13) . . . . ?
C13 C12 C11 C10 1.3(15) . . . . ?
C9 C10 C11 C12 0.0(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        70.94
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.076
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b_s-isomer
_database_code_depnum_ccdc_archive 'CCDC 1053401'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 N P Se'
_chemical_formula_sum            'C20 H20 N P Se'
_chemical_formula_weight         384.30
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.0127(12)
_cell_length_b                   9.368(3)
_cell_length_c                   9.581(3)
_cell_angle_alpha                106.91(3)
_cell_angle_beta                 107.98(2)
_cell_angle_gamma                103.26(2)
_cell_volume                     459.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2339
_cell_measurement_theta_min      5.2618
_cell_measurement_theta_max      71.7026

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             196
_exptl_absorpt_coefficient_mu    3.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3475
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.27
_diffrn_reflns_theta_max         71.98
_reflns_number_total             2382
_reflns_number_gt                2343
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1376P)²+0.2932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_number_reflns         2382
_refine_ls_number_parameters     211
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.8320(3) 0.3973(2) 0.9609(2) 0.0474(4) Uani 1 1 d . . .
Se1 Se 1.0079 0.4166 0.8024 0.0624(3) Uani 1 1 d . . .
C20 C 0.5601(17) 0.1306(10) 0.9871(11) 0.0620(19) Uani 1 1 d . . .
H20 H 0.6703 0.1761 1.0938 0.074 Uiso 1 1 calc R . .
C9 C 1.0564(14) 0.4201(8) 1.1495(8) 0.0516(15) Uani 1 1 d . . .
C18 C 0.2085(18) -0.0835(10) 0.7711(14) 0.075(2) Uani 1 1 d . . .
H18 H 0.0832 -0.1820 0.7323 0.090 Uiso 1 1 calc R . .
C10 C 1.0578(19) 0.5132(11) 1.2938(10) 0.066(2) Uani 1 1 d . . .
H10 H 0.9433 0.5652 1.2939 0.079 Uiso 1 1 calc R . .
C12 C 1.399(2) 0.4497(13) 1.4360(14) 0.078(3) Uani 1 1 d . . .
H12 H 1.5175 0.4616 1.5321 0.093 Uiso 1 1 calc R . .
C11 C 1.231(2) 0.5276(12) 1.4365(11) 0.080(3) Uani 1 1 d . . .
H11 H 1.2330 0.5899 1.5327 0.096 Uiso 1 1 calc R . .
C19 C 0.366(2) -0.0139(11) 0.9290(13) 0.072(2) Uani 1 1 d . . .
H19 H 0.3438 -0.0631 0.9976 0.087 Uiso 1 1 calc R . .
C15 C 0.5893(13) 0.2067(8) 0.8862(9) 0.0496(14) Uani 1 1 d . . .
C14 C 1.2252(16) 0.3426(10) 1.1521(12) 0.0630(19) Uani 1 1 d . . .
H14 H 1.2265 0.2811 1.0569 0.076 Uiso 1 1 calc R . .
C13 C 1.3940(19) 0.3555(13) 1.2963(13) 0.074(3) Uani 1 1 d . . .
H13 H 1.5036 0.2997 1.2970 0.089 Uiso 1 1 calc R . .
N1 N 0.6947(11) 0.5271(7) 1.0032(7) 0.0476(12) Uani 1 1 d . . .
H1 H 0.5522 0.4958 1.0082 0.057 Uiso 1 1 calc R . .
C16 C 0.4251(18) 0.1373(10) 0.7275(11) 0.0622(19) Uani 1 1 d . . .
H16 H 0.4422 0.1882 0.6593 0.075 Uiso 1 1 calc R . .
C2 C 0.705(2) 0.7254(12) 0.8811(12) 0.070(2) Uani 1 1 d . . .
H2A H 0.7252 0.6532 0.7957 0.105 Uiso 1 1 calc R . .
H2B H 0.7921 0.8331 0.8994 0.105 Uiso 1 1 calc R . .
H2C H 0.5302 0.7088 0.8530 0.105 Uiso 1 1 calc R . .
C1 C 0.8100(15) 0.6953(8) 1.0329(9) 0.0527(15) Uani 1 1 d . . .
H1A H 0.9896 0.7188 1.0627 0.063 Uiso 1 1 calc R . .
C3 C 0.7745(14) 0.8067(8) 1.1688(8) 0.0503(15) Uani 1 1 d . . .
C8 C 0.5951(16) 0.7617(10) 1.2213(10) 0.0612(18) Uani 1 1 d . . .
H8 H 0.4960 0.6547 1.1789 0.073 Uiso 1 1 calc R . .
C4 C 0.9266(18) 0.9681(9) 1.2375(10) 0.0628(19) Uani 1 1 d . . .
H4 H 1.0546 1.0020 1.2066 0.075 Uiso 1 1 calc R . .
C5 C 0.886(2) 1.0762(11) 1.3506(11) 0.072(2) Uani 1 1 d . . .
H5 H 0.9857 1.1833 1.3937 0.086 Uiso 1 1 calc R . .
C7 C 0.554(2) 0.8719(12) 1.3384(13) 0.076(2) Uani 1 1 d . . .
H7 H 0.4293 0.8395 1.3728 0.092 Uiso 1 1 calc R . .
C6 C 0.706(2) 1.0301(11) 1.3996(12) 0.079(3) Uani 1 1 d . . .
H6 H 0.6833 1.1058 1.4763 0.094 Uiso 1 1 calc R . .
C17 C 0.233(2) -0.0096(12) 0.6690(13) 0.082(3) Uani 1 1 d . . .
H17 H 0.1229 -0.0566 0.5622 0.098 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.645(5) . ?
P1 C15 1.802(7) . ?
P1 C9 1.808(7) . ?
P1 Se1 2.126(2) . ?
C20 C19 1.392(13) . ?
C20 C15 1.386(11) . ?
C20 H20 0.9300 . ?
C9 C14 1.375(11) . ?
C9 C10 1.401(12) . ?
C18 C19 1.367(16) . ?
C18 C17 1.376(16) . ?
C18 H18 0.9300 . ?
C10 C11 1.385(13) . ?
C10 H10 0.9300 . ?
C12 C13 1.359(15) . ?
C12 C11 1.379(16) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C19 H19 0.9300 . ?
C15 C16 1.383(12) . ?
C14 C13 1.390(13) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
N1 C1 1.470(9) . ?
N1 H1 0.8600 . ?
C16 C17 1.401(13) . ?
C16 H16 0.9300 . ?
C2 C1 1.532(11) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 C3 1.521(10) . ?
C1 H1A 0.9800 . ?
C3 C8 1.358(12) . ?
C3 C4 1.403(11) . ?
C8 C7 1.416(12) . ?
C8 H8 0.9300 . ?
C4 C5 1.377(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.340(16) . ?
C5 H5 0.9300 . ?
C7 C6 1.386(15) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C15 104.1(3) . . ?
N1 P1 C9 106.2(3) . . ?
C15 P1 C9 106.5(3) . . ?
N1 P1 Se1 116.0(2) . . ?
C15 P1 Se1 112.9(3) . . ?
C9 P1 Se1 110.5(3) . . ?
C19 C20 C15 120.2(8) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C14 C9 C10 119.2(7) . . ?
C14 C9 P1 119.9(6) . . ?
C10 C9 P1 120.9(6) . . ?
C19 C18 C17 120.8(9) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C11 C10 C9 119.7(9) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C13 C12 C11 120.5(9) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C11 C10 120.0(10) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C18 C19 C20 120.0(9) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C16 C15 C20 119.4(7) . . ?
C16 C15 P1 119.8(6) . . ?
C20 C15 P1 120.8(6) . . ?
C9 C14 C13 120.4(9) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C12 C13 C14 120.1(9) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C1 N1 P1 121.5(5) . . ?
C1 N1 H1 119.3 . . ?
P1 N1 H1 119.3 . . ?
C15 C16 C17 120.2(8) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 C3 111.9(6) . . ?
N1 C1 C2 110.4(7) . . ?
C3 C1 C2 110.2(6) . . ?
N1 C1 H1A 108.1 . . ?
C3 C1 H1A 108.1 . . ?
C2 C1 H1A 108.1 . . ?
C8 C3 C4 117.9(8) . . ?
C8 C3 C1 124.1(7) . . ?
C4 C3 C1 117.9(8) . . ?
C3 C8 C7 122.4(8) . . ?
C3 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C5 C4 C3 120.0(9) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 121.2(9) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C6 C7 C8 117.1(9) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 H7 121.5 . . ?
C5 C6 C7 121.3(9) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C18 C17 C16 119.4(9) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 P1 C9 C14 -171.2(7) . . . . ?
C15 P1 C9 C14 78.3(8) . . . . ?
Se1 P1 C9 C14 -44.6(7) . . . . ?
N1 P1 C9 C10 10.2(8) . . . . ?
C15 P1 C9 C10 -100.3(7) . . . . ?
Se1 P1 C9 C10 136.8(7) . . . . ?
C14 C9 C10 C11 0.9(14) . . . . ?
P1 C9 C10 C11 179.5(8) . . . . ?
C13 C12 C11 C10 -1.5(18) . . . . ?
C9 C10 C11 C12 -0.4(17) . . . . ?
C17 C18 C19 C20 -2.4(15) . . . . ?
C15 C20 C19 C18 2.0(14) . . . . ?
C19 C20 C15 C16 -0.4(12) . . . . ?
C19 C20 C15 P1 177.7(7) . . . . ?
N1 P1 C15 C16 84.4(7) . . . . ?
C9 P1 C15 C16 -163.6(6) . . . . ?
Se1 P1 C15 C16 -42.2(7) . . . . ?
N1 P1 C15 C20 -93.6(7) . . . . ?
C9 P1 C15 C20 18.4(7) . . . . ?
Se1 P1 C15 C20 139.7(6) . . . . ?
C10 C9 C14 C13 0.5(13) . . . . ?
P1 C9 C14 C13 -178.2(7) . . . . ?
C11 C12 C13 C14 2.8(15) . . . . ?
C9 C14 C13 C12 -2.3(14) . . . . ?
C15 P1 N1 C1 -165.7(5) . . . . ?
C9 P1 N1 C1 82.1(6) . . . . ?
Se1 P1 N1 C1 -41.1(6) . . . . ?
C20 C15 C16 C17 -0.8(13) . . . . ?
P1 C15 C16 C17 -178.8(8) . . . . ?
P1 N1 C1 C3 -140.1(5) . . . . ?
P1 N1 C1 C2 96.7(7) . . . . ?
N1 C1 C3 C8 -20.4(10) . . . . ?
C2 C1 C3 C8 102.9(9) . . . . ?
N1 C1 C3 C4 163.7(7) . . . . ?
C2 C1 C3 C4 -73.0(9) . . . . ?
C4 C3 C8 C7 1.7(13) . . . . ?
C1 C3 C8 C7 -174.2(8) . . . . ?
C8 C3 C4 C5 -2.1(12) . . . . ?
C1 C3 C4 C5 174.0(7) . . . . ?
C3 C4 C5 C6 1.4(14) . . . . ?
C3 C8 C7 C6 -0.4(15) . . . . ?
C4 C5 C6 C7 0.0(16) . . . . ?
C8 C7 C6 C5 -0.4(15) . . . . ?
C19 C18 C17 C16 1.3(17) . . . . ?
C15 C16 C17 C18 0.3(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        71.98
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.096
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4a
_database_code_depnum_ccdc_archive 'CCDC 1053402'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H54 Ca N2 O2 P2 Se2'
_chemical_formula_sum            'C48 H54 Ca N2 O2 P2 Se2'
_chemical_formula_weight         950.87
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.0607(5)
_cell_length_b                   14.5382(5)
_cell_length_c                   13.6308(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.032(5)
_cell_angle_gamma                90.00
_cell_volume                     2284.57(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5580
_cell_measurement_theta_min      3.0395
_cell_measurement_theta_max      70.7215

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    3.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9628
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         70.76
_reflns_number_total             6006
_reflns_number_gt                5784
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0549P)²+0.1831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(13)
_refine_ls_number_reflns         6006
_refine_ls_number_parameters     517
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.007

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se2 Se 0.96277(3) 0.25451(3) 0.63305(4) 0.04134(12) Uani 1 1 d . . .
Se1 Se 0.62887(4) -0.00285(3) 0.68571(4) 0.03986(11) Uani 1 1 d . . .
Ca1 Ca 0.79846(6) 0.14139(6) 0.69009(6) 0.03129(17) Uani 1 1 d . . .
P1 P 0.63606(8) 0.09193(7) 0.80933(8) 0.02936(19) Uani 1 1 d . . .
P2 P 0.79608(8) 0.31481(7) 0.53328(8) 0.0305(2) Uani 1 1 d . . .
O1 O 0.9789(3) 0.0880(3) 0.8380(2) 0.0532(9) Uani 1 1 d . . .
O2 O 0.8443(3) 0.0160(2) 0.5977(3) 0.0547(9) Uani 1 1 d . . .
C22 C 0.4983(3) 0.2483(4) 0.5074(4) 0.0440(9) Uani 1 1 d . . .
H22A H 0.5093 0.1863 0.5350 0.066 Uiso 1 1 calc R . .
H22B H 0.4188 0.2567 0.4526 0.066 Uiso 1 1 calc R . .
H22C H 0.5172 0.2905 0.5677 0.066 Uiso 1 1 calc R . .
C32 C 0.7186(4) 0.3485(4) 0.1688(4) 0.0483(11) Uani 1 1 d . . .
H32 H 0.7005 0.3542 0.0944 0.058 Uiso 1 1 calc R . .
C13 C 0.6206(4) -0.0822(3) 1.0374(4) 0.0502(11) Uani 1 1 d . . .
H13 H 0.5691 -0.1262 1.0374 0.060 Uiso 1 1 calc R . .
C35 C 0.7970(3) 0.4323(3) 0.5837(3) 0.0352(8) Uani 1 1 d . . .
C21 C 0.5770(3) 0.2661(3) 0.4548(3) 0.0335(8) Uani 1 1 d . . .
H21 H 0.5683 0.3305 0.4307 0.040 Uiso 1 1 calc R . .
C3 C 0.8639(3) 0.2839(3) 0.9460(3) 0.0355(8) Uani 1 1 d . . .
C30 C 0.7361(3) 0.4157(3) 0.3364(3) 0.0391(9) Uani 1 1 d . . .
H30 H 0.7288 0.4666 0.3740 0.047 Uiso 1 1 calc R . .
C1 C 0.7377(3) 0.2534(3) 0.8940(3) 0.0318(7) Uani 1 1 d . . .
H1 H 0.7201 0.2337 0.9531 0.038 Uiso 1 1 calc R . .
C12 C 0.7208(4) -0.0628(4) 1.1346(4) 0.0523(12) Uani 1 1 d . . .
H12 H 0.7363 -0.0935 1.2000 0.063 Uiso 1 1 calc R . .
C40 C 0.8884(4) 0.4915(4) 0.6067(4) 0.0538(12) Uani 1 1 d . . .
H40 H 0.9487 0.4729 0.5932 0.065 Uiso 1 1 calc R . .
C31 C 0.7122(4) 0.4238(3) 0.2261(4) 0.0456(10) Uani 1 1 d . . .
H31 H 0.6916 0.4806 0.1909 0.055 Uiso 1 1 calc R . .
C18 C 0.2729(4) 0.2024(4) 0.7258(4) 0.0497(11) Uani 1 1 d . . .
H18 H 0.2005 0.2266 0.7087 0.060 Uiso 1 1 calc R . .
C20 C 0.4681(3) 0.1654(3) 0.8610(4) 0.0373(9) Uani 1 1 d . . .
H20 H 0.5261 0.1646 0.9345 0.045 Uiso 1 1 calc R . .
C43 C 1.1700(4) 0.0440(7) 0.9353(5) 0.088(3) Uani 1 1 d . . .
H43A H 1.2460 0.0717 0.9620 0.106 Uiso 1 1 calc R . .
H43B H 1.1757 -0.0207 0.9214 0.106 Uiso 1 1 calc R . .
C2 C 0.6567(3) 0.3332(3) 0.8298(4) 0.0392(9) Uani 1 1 d . . .
H2A H 0.6694 0.3500 0.7683 0.059 Uiso 1 1 calc R . .
H2B H 0.6725 0.3850 0.8784 0.059 Uiso 1 1 calc R . .
H2C H 0.5775 0.3144 0.8027 0.059 Uiso 1 1 calc R . .
C5 C 1.0542(4) 0.2998(4) 1.1042(5) 0.0611(15) Uani 1 1 d . . .
H5 H 1.1025 0.2947 1.1803 0.073 Uiso 1 1 calc R . .
C26 C 0.4756(5) 0.0932(5) 0.1660(5) 0.0747(19) Uani 1 1 d . . .
H26 H 0.4560 0.0568 0.1036 0.090 Uiso 1 1 calc R . .
C24 C 0.5730(4) 0.1122(4) 0.3630(4) 0.0500(11) Uani 1 1 d . . .
H24 H 0.6165 0.0868 0.4332 0.060 Uiso 1 1 calc R . .
C17 C 0.2934(3) 0.1681(4) 0.6423(4) 0.0481(11) Uani 1 1 d . . .
H17 H 0.2349 0.1692 0.5691 0.058 Uiso 1 1 calc R . .
C8 C 0.9109(4) 0.3146(3) 0.8784(4) 0.0443(10) Uani 1 1 d . . .
H8 H 0.8632 0.3203 0.8022 0.053 Uiso 1 1 calc R . .
C10 C 0.7746(3) 0.0493(3) 1.0362(3) 0.0372(9) Uani 1 1 d . . .
H10 H 0.8267 0.0930 1.0362 0.045 Uiso 1 1 calc R . .
C47 C 0.8506(6) -0.0858(4) 0.4686(5) 0.0713(16) Uani 1 1 d . . .
H47A H 0.7702 -0.1001 0.4178 0.086 Uiso 1 1 calc R . .
H47B H 0.8980 -0.1009 0.4335 0.086 Uiso 1 1 calc R . .
C48 C 0.8646(5) 0.0138(3) 0.5035(4) 0.0477(11) Uani 1 1 d . . .
H48A H 0.9422 0.0354 0.5232 0.057 Uiso 1 1 calc R . .
H48B H 0.8089 0.0520 0.4441 0.057 Uiso 1 1 calc R . .
C36 C 0.7077(4) 0.4613(3) 0.6037(4) 0.0433(10) Uani 1 1 d . . .
H36 H 0.6453 0.4223 0.5878 0.052 Uiso 1 1 calc R . .
C4 C 0.9371(4) 0.2778(3) 1.0597(4) 0.0469(11) Uani 1 1 d . . .
H4 H 0.9075 0.2589 1.1065 0.056 Uiso 1 1 calc R . .
C44 C 1.0907(5) 0.0872(7) 0.8383(5) 0.103(3) Uani 1 1 d . . .
H44A H 1.0846 0.0541 0.7739 0.124 Uiso 1 1 calc R . .
H44B H 1.1155 0.1496 0.8357 0.124 Uiso 1 1 calc R . .
C34 C 0.7796(4) 0.2561(4) 0.3327(4) 0.0459(10) Uani 1 1 d . . .
H34 H 0.8039 0.1998 0.3687 0.055 Uiso 1 1 calc R . .
C29 C 0.7707(3) 0.3318(3) 0.3906(3) 0.0335(8) Uani 1 1 d . . .
C14 C 0.5970(4) -0.0361(3) 0.9399(4) 0.0428(10) Uani 1 1 d . . .
H14 H 0.5297 -0.0495 0.8749 0.051 Uiso 1 1 calc R . .
C28 C 0.4718(5) 0.2383(4) 0.2479(4) 0.0578(13) Uani 1 1 d . . .
H28 H 0.4470 0.2991 0.2397 0.069 Uiso 1 1 calc R . .
C45 C 0.8719(11) -0.0738(5) 0.6470(8) 0.125(4) Uani 1 1 d . . .
H45A H 0.9409 -0.0704 0.7186 0.150 Uiso 1 1 calc R . .
H45B H 0.8086 -0.0959 0.6589 0.150 Uiso 1 1 calc R . .
C39 C 0.8908(5) 0.5783(4) 0.6496(5) 0.0660(15) Uani 1 1 d . . .
H39 H 0.9525 0.6177 0.6647 0.079 Uiso 1 1 calc R . .
C23 C 0.5410(3) 0.2040(3) 0.3531(3) 0.0378(9) Uani 1 1 d . . .
C11 C 0.7980(4) 0.0026(4) 1.1340(3) 0.0458(10) Uani 1 1 d . . .
H11 H 0.8656 0.0154 1.1992 0.055 Uiso 1 1 calc R . .
C33 C 0.7521(4) 0.2641(4) 0.2210(4) 0.0524(11) Uani 1 1 d . . .
H33 H 0.7562 0.2130 0.1819 0.063 Uiso 1 1 calc R . .
C7 C 1.0274(4) 0.3365(4) 0.9232(5) 0.0584(13) Uani 1 1 d . . .
H7 H 1.0572 0.3565 0.8769 0.070 Uiso 1 1 calc R . .
C6 C 1.0991(4) 0.3291(4) 1.0354(6) 0.0666(17) Uani 1 1 d . . .
H6 H 1.1773 0.3437 1.0652 0.080 Uiso 1 1 calc R . .
N2 N 0.6996(2) 0.2502(3) 0.5397(2) 0.0325(7) Uani 1 1 d . . .
C16 C 0.4022(3) 0.1317(3) 0.6677(4) 0.0394(9) Uani 1 1 d . . .
H16 H 0.4155 0.1079 0.6114 0.047 Uiso 1 1 calc R . .
C42 C 1.1295(4) 0.0548(4) 1.0181(4) 0.0528(12) Uani 1 1 d . . .
H42A H 1.1640 0.1086 1.0641 0.063 Uiso 1 1 calc R . .
H42B H 1.1480 0.0010 1.0654 0.063 Uiso 1 1 calc R . .
C38 C 0.8017(5) 0.6062(4) 0.6699(4) 0.0656(16) Uani 1 1 d . . .
H38 H 0.8034 0.6644 0.6989 0.079 Uiso 1 1 calc R . .
C37 C 0.7105(5) 0.5482(4) 0.6473(4) 0.0576(13) Uani 1 1 d . . .
H37 H 0.6504 0.5670 0.6612 0.069 Uiso 1 1 calc R . .
C46 C 0.8911(8) -0.1362(5) 0.5764(6) 0.088(2) Uani 1 1 d . . .
H46A H 0.8469 -0.1924 0.5658 0.106 Uiso 1 1 calc R . .
H46B H 0.9727 -0.1517 0.6078 0.106 Uiso 1 1 calc R . .
C19 C 0.3590(4) 0.2008(3) 0.8343(4) 0.0466(10) Uani 1 1 d . . .
H19 H 0.3444 0.2236 0.8903 0.056 Uiso 1 1 calc R . .
C27 C 0.4383(6) 0.1837(5) 0.1538(5) 0.0771(18) Uani 1 1 d . . .
H27 H 0.3914 0.2078 0.0834 0.093 Uiso 1 1 calc R . .
N1 N 0.7236(3) 0.1734(2) 0.8204(3) 0.0309(7) Uani 1 1 d . . .
C15 C 0.4903(3) 0.1310(3) 0.7769(3) 0.0327(8) Uani 1 1 d . . .
C9 C 0.6741(3) 0.0305(3) 0.9391(3) 0.0323(8) Uani 1 1 d . . .
C41 C 0.9999(4) 0.0662(3) 0.9491(3) 0.0402(9) Uani 1 1 d . . .
H41A H 0.9602 0.0098 0.9492 0.048 Uiso 1 1 calc R . .
H41B H 0.9722 0.1154 0.9786 0.048 Uiso 1 1 calc R . .
C25 C 0.5410(4) 0.0576(4) 0.2694(5) 0.0643(15) Uani 1 1 d . . .
H25 H 0.5643 -0.0036 0.2775 0.077 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se2 P2 2.1389(10) . ?
Se2 Ca1 3.0794(9) . ?
Se1 P1 2.1444(10) . ?
Se1 Ca1 3.0303(9) . ?
Ca1 O1 2.400(3) . ?
Ca1 N2 2.426(3) . ?
Ca1 N1 2.441(3) . ?
Ca1 O2 2.444(3) . ?
Ca1 P2 3.2960(13) . ?
Ca1 P1 3.3013(11) . ?
P1 N1 1.603(3) . ?
P1 C9 1.829(4) . ?
P1 C15 1.831(4) . ?
P2 N2 1.607(3) . ?
P2 C29 1.830(4) . ?
P2 C35 1.840(4) . ?
O1 C41 1.441(5) . ?
O1 C44 1.457(6) . ?
O2 C48 1.429(5) . ?
O2 C45 1.434(7) . ?
C22 C21 1.527(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C32 C31 1.370(7) . ?
C32 C33 1.382(7) . ?
C32 H32 0.9300 . ?
C13 C12 1.385(7) . ?
C13 C14 1.387(7) . ?
C13 H13 0.9300 . ?
C35 C36 1.382(6) . ?
C35 C40 1.383(6) . ?
C21 N2 1.488(4) . ?
C21 C23 1.531(6) . ?
C21 H21 0.9800 . ?
C3 C4 1.390(6) . ?
C3 C8 1.398(6) . ?
C3 C1 1.523(5) . ?
C30 C29 1.386(6) . ?
C30 C31 1.390(6) . ?
C30 H30 0.9300 . ?
C1 N1 1.489(5) . ?
C1 C2 1.536(6) . ?
C1 H1 0.9800 . ?
C12 C11 1.389(7) . ?
C12 H12 0.9300 . ?
C40 C39 1.384(8) . ?
C40 H40 0.9300 . ?
C31 H31 0.9300 . ?
C18 C19 1.374(7) . ?
C18 C17 1.379(7) . ?
C18 H18 0.9300 . ?
C20 C19 1.393(6) . ?
C20 C15 1.400(6) . ?
C20 H20 0.9300 . ?
C43 C44 1.389(8) . ?
C43 C42 1.462(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C5 C6 1.386(9) . ?
C5 C4 1.391(7) . ?
C5 H5 0.9300 . ?
C26 C25 1.361(9) . ?
C26 C27 1.386(10) . ?
C26 H26 0.9300 . ?
C24 C23 1.387(7) . ?
C24 C25 1.389(7) . ?
C24 H24 0.9300 . ?
C17 C16 1.398(6) . ?
C17 H17 0.9300 . ?
C8 C7 1.384(6) . ?
C8 H8 0.9300 . ?
C10 C9 1.384(6) . ?
C10 C11 1.397(6) . ?
C10 H10 0.9300 . ?
C47 C46 1.498(9) . ?
C47 C48 1.509(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C36 C37 1.390(7) . ?
C36 H36 0.9300 . ?
C4 H4 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C34 C29 1.391(6) . ?
C34 C33 1.396(6) . ?
C34 H34 0.9300 . ?
C14 C9 1.401(6) . ?
C14 H14 0.9300 . ?
C28 C23 1.379(6) . ?
C28 C27 1.394(8) . ?
C28 H28 0.9300 . ?
C45 C46 1.428(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C39 C38 1.378(9) . ?
C39 H39 0.9300 . ?
C11 H11 0.9300 . ?
C33 H33 0.9300 . ?
C7 C6 1.371(9) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C16 C15 1.388(6) . ?
C16 H16 0.9300 . ?
C42 C41 1.511(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C38 C37 1.371(9) . ?
C38 H38 0.9300 . ?
C37 H37 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C19 H19 0.9300 . ?
C27 H27 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C25 H25 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Se2 Ca1 75.97(3) . . ?
P1 Se1 Ca1 77.18(3) . . ?
O1 Ca1 N2 147.55(12) . . ?
O1 Ca1 N1 91.23(10) . . ?
N2 Ca1 N1 104.74(11) . . ?
O1 Ca1 O2 79.03(13) . . ?
N2 Ca1 O2 102.29(11) . . ?
N1 Ca1 O2 142.73(12) . . ?
O1 Ca1 Se1 102.29(10) . . ?
N2 Ca1 Se1 109.92(8) . . ?
N1 Ca1 Se1 66.88(8) . . ?
O2 Ca1 Se1 80.08(9) . . ?
O1 Ca1 Se2 81.90(8) . . ?
N2 Ca1 Se2 66.15(7) . . ?
N1 Ca1 Se2 130.30(8) . . ?
O2 Ca1 Se2 84.24(8) . . ?
Se1 Ca1 Se2 162.60(3) . . ?
O1 Ca1 P2 119.92(9) . . ?
N2 Ca1 P2 27.64(7) . . ?
N1 Ca1 P2 116.17(9) . . ?
O2 Ca1 P2 99.57(8) . . ?
Se1 Ca1 P2 137.10(3) . . ?
Se2 Ca1 P2 39.02(2) . . ?
O1 Ca1 P1 96.92(7) . . ?
N2 Ca1 P1 110.37(7) . . ?
N1 Ca1 P1 27.58(8) . . ?
O2 Ca1 P1 117.44(9) . . ?
Se1 Ca1 P1 39.30(2) . . ?
Se2 Ca1 P1 157.80(4) . . ?
P2 Ca1 P1 132.34(3) . . ?
N1 P1 C9 114.32(18) . . ?
N1 P1 C15 114.12(18) . . ?
C9 P1 C15 99.44(17) . . ?
N1 P1 Se1 108.33(12) . . ?
C9 P1 Se1 109.76(13) . . ?
C15 P1 Se1 110.65(13) . . ?
N1 P1 Ca1 44.81(11) . . ?
C9 P1 Ca1 129.56(12) . . ?
C15 P1 Ca1 130.50(13) . . ?
Se1 P1 Ca1 63.52(3) . . ?
N2 P2 C29 112.46(17) . . ?
N2 P2 C35 112.97(19) . . ?
C29 P2 C35 103.74(19) . . ?
N2 P2 Se2 108.42(12) . . ?
C29 P2 Se2 110.66(13) . . ?
C35 P2 Se2 108.49(12) . . ?
N2 P2 Ca1 44.46(11) . . ?
C29 P2 Ca1 137.28(14) . . ?
C35 P2 Ca1 118.14(13) . . ?
Se2 P2 Ca1 65.02(3) . . ?
C41 O1 C44 107.5(3) . . ?
C41 O1 Ca1 125.5(2) . . ?
C44 O1 Ca1 126.3(3) . . ?
C48 O2 C45 106.8(4) . . ?
C48 O2 Ca1 132.4(3) . . ?
C45 O2 Ca1 120.4(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C36 C35 C40 119.0(4) . . ?
C36 C35 P2 119.9(3) . . ?
C40 C35 P2 121.1(3) . . ?
N2 C21 C22 108.9(3) . . ?
N2 C21 C23 111.9(3) . . ?
C22 C21 C23 109.7(3) . . ?
N2 C21 H21 108.8 . . ?
C22 C21 H21 108.8 . . ?
C23 C21 H21 108.8 . . ?
C4 C3 C8 118.1(4) . . ?
C4 C3 C1 121.8(4) . . ?
C8 C3 C1 120.0(4) . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
N1 C1 C3 107.8(3) . . ?
N1 C1 C2 111.9(3) . . ?
C3 C1 C2 110.5(3) . . ?
N1 C1 H1 108.9 . . ?
C3 C1 H1 108.9 . . ?
C2 C1 H1 108.9 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C35 C40 C39 120.6(5) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C20 C15 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C44 C43 C42 107.9(5) . . ?
C44 C43 H43A 110.2 . . ?
C42 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
C42 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C23 C24 C25 120.9(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C7 C8 C3 121.0(5) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C46 C47 C48 103.1(5) . . ?
C46 C47 H47A 111.1 . . ?
C48 C47 H47A 111.1 . . ?
C46 C47 H47B 111.2 . . ?
C48 C47 H47B 111.2 . . ?
H47A C47 H47B 109.1 . . ?
O2 C48 C47 105.0(4) . . ?
O2 C48 H48A 110.8 . . ?
C47 C48 H48A 110.7 . . ?
O2 C48 H48B 110.8 . . ?
C47 C48 H48B 110.8 . . ?
H48A C48 H48B 108.8 . . ?
C35 C36 C37 120.4(5) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C43 C44 O1 107.7(5) . . ?
C43 C44 H44A 110.2 . . ?
O1 C44 H44A 110.2 . . ?
C43 C44 H44B 110.1 . . ?
O1 C44 H44B 110.1 . . ?
H44A C44 H44B 108.5 . . ?
C29 C34 C33 120.4(5) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C30 C29 C34 119.2(4) . . ?
C30 C29 P2 122.4(3) . . ?
C34 C29 P2 118.3(3) . . ?
C13 C14 C9 120.3(4) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C23 C28 C27 121.3(6) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C46 C45 O2 110.4(5) . . ?
C46 C45 H45A 109.6 . . ?
O2 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
O2 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C38 C39 C40 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C28 C23 C24 118.0(5) . . ?
C28 C23 C21 120.0(4) . . ?
C24 C23 C21 122.0(4) . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C32 C33 C34 119.5(5) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C6 C7 C8 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C21 N2 P2 116.9(3) . . ?
C21 N2 Ca1 135.2(2) . . ?
P2 N2 Ca1 107.90(14) . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C43 C42 C41 103.7(4) . . ?
C43 C42 H42A 111.0 . . ?
C41 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
C41 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C45 C46 C47 104.9(6) . . ?
C45 C46 H46A 110.8 . . ?
C47 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
C47 C46 H46B 110.8 . . ?
H46A C46 H46B 108.8 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C26 C27 C28 119.3(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C1 N1 P1 119.8(2) . . ?
C1 N1 Ca1 132.4(2) . . ?
P1 N1 Ca1 107.61(16) . . ?
C16 C15 C20 119.2(4) . . ?
C16 C15 P1 120.3(3) . . ?
C20 C15 P1 120.3(3) . . ?
C10 C9 C14 119.4(4) . . ?
C10 C9 P1 122.2(3) . . ?
C14 C9 P1 118.4(3) . . ?
O1 C41 C42 106.4(4) . . ?
O1 C41 H41A 110.5 . . ?
C42 C41 H41A 110.5 . . ?
O1 C41 H41B 110.5 . . ?
C42 C41 H41B 110.5 . . ?
H41A C41 H41B 108.6 . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Se1 Ca1 O1 85.90(9) . . . . ?
P1 Se1 Ca1 N2 -98.16(9) . . . . ?
P1 Se1 Ca1 N1 -0.14(9) . . . . ?
P1 Se1 Ca1 O2 162.26(9) . . . . ?
P1 Se1 Ca1 Se2 -171.80(10) . . . . ?
P1 Se1 Ca1 P2 -104.32(5) . . . . ?
P2 Se2 Ca1 O1 -167.35(10) . . . . ?
P2 Se2 Ca1 N2 6.78(9) . . . . ?
P2 Se2 Ca1 N1 -82.64(11) . . . . ?
P2 Se2 Ca1 O2 112.95(10) . . . . ?
P2 Se2 Ca1 Se1 87.29(10) . . . . ?
P2 Se2 Ca1 P1 -78.88(9) . . . . ?
Ca1 Se1 P1 N1 0.20(13) . . . . ?
Ca1 Se1 P1 C9 -125.25(13) . . . . ?
Ca1 Se1 P1 C15 125.99(14) . . . . ?
O1 Ca1 P1 N1 79.3(2) . . . . ?
N2 Ca1 P1 N1 -82.83(19) . . . . ?
O2 Ca1 P1 N1 160.5(2) . . . . ?
Se1 Ca1 P1 N1 -179.73(18) . . . . ?
Se2 Ca1 P1 N1 -6.21(19) . . . . ?
P2 Ca1 P1 N1 -62.90(17) . . . . ?
O1 Ca1 P1 C9 -6.5(2) . . . . ?
N2 Ca1 P1 C9 -168.61(19) . . . . ?
N1 Ca1 P1 C9 -85.8(2) . . . . ?
O2 Ca1 P1 C9 74.7(2) . . . . ?
Se1 Ca1 P1 C9 94.49(18) . . . . ?
Se2 Ca1 P1 C9 -91.99(19) . . . . ?
P2 Ca1 P1 C9 -148.67(17) . . . . ?
O1 Ca1 P1 C15 163.7(2) . . . . ?
N2 Ca1 P1 C15 1.6(2) . . . . ?
N1 Ca1 P1 C15 84.4(2) . . . . ?
O2 Ca1 P1 C15 -115.1(2) . . . . ?
Se1 Ca1 P1 C15 -95.32(18) . . . . ?
Se2 Ca1 P1 C15 78.2(2) . . . . ?
P2 Ca1 P1 C15 21.52(19) . . . . ?
O1 Ca1 P1 Se1 -100.96(11) . . . . ?
N2 Ca1 P1 Se1 96.90(10) . . . . ?
N1 Ca1 P1 Se1 179.73(18) . . . . ?
O2 Ca1 P1 Se1 -19.76(11) . . . . ?
Se2 Ca1 P1 Se1 173.52(8) . . . . ?
P2 Ca1 P1 Se1 116.83(5) . . . . ?
Ca1 Se2 P2 N2 -9.90(13) . . . . ?
Ca1 Se2 P2 C29 -133.67(15) . . . . ?
Ca1 Se2 P2 C35 113.13(15) . . . . ?
O1 Ca1 P2 N2 -179.0(2) . . . . ?
N1 Ca1 P2 N2 -70.9(2) . . . . ?
O2 Ca1 P2 N2 98.2(2) . . . . ?
Se1 Ca1 P2 N2 12.56(18) . . . . ?
Se2 Ca1 P2 N2 166.54(18) . . . . ?
P1 Ca1 P2 N2 -43.56(18) . . . . ?
O1 Ca1 P2 C29 108.5(2) . . . . ?
N2 Ca1 P2 C29 -72.6(2) . . . . ?
N1 Ca1 P2 C29 -143.47(19) . . . . ?
O2 Ca1 P2 C29 25.7(2) . . . . ?
Se1 Ca1 P2 C29 -60.01(18) . . . . ?
Se2 Ca1 P2 C29 93.97(18) . . . . ?
P1 Ca1 P2 C29 -116.13(18) . . . . ?
O1 Ca1 P2 C35 -84.00(18) . . . . ?
N2 Ca1 P2 C35 95.0(2) . . . . ?
N1 Ca1 P2 C35 24.08(17) . . . . ?
O2 Ca1 P2 C35 -166.78(18) . . . . ?
Se1 Ca1 P2 C35 107.54(15) . . . . ?
Se2 Ca1 P2 C35 -98.48(15) . . . . ?
P1 Ca1 P2 C35 51.42(15) . . . . ?
O1 Ca1 P2 Se2 14.49(11) . . . . ?
N2 Ca1 P2 Se2 -166.54(18) . . . . ?
N1 Ca1 P2 Se2 122.57(9) . . . . ?
O2 Ca1 P2 Se2 -68.30(10) . . . . ?
Se1 Ca1 P2 Se2 -153.98(5) . . . . ?
P1 Ca1 P2 Se2 149.90(5) . . . . ?
N2 Ca1 O1 C41 134.1(3) . . . . ?
N1 Ca1 O1 C41 13.6(4) . . . . ?
O2 Ca1 O1 C41 -130.2(4) . . . . ?
Se1 Ca1 O1 C41 -53.0(4) . . . . ?
Se2 Ca1 O1 C41 144.1(4) . . . . ?
P2 Ca1 O1 C41 135.0(3) . . . . ?
P1 Ca1 O1 C41 -13.5(4) . . . . ?
N2 Ca1 O1 C44 -34.3(7) . . . . ?
N1 Ca1 O1 C44 -154.9(6) . . . . ?
O2 Ca1 O1 C44 61.4(6) . . . . ?
Se1 Ca1 O1 C44 138.5(6) . . . . ?
Se2 Ca1 O1 C44 -24.3(6) . . . . ?
P2 Ca1 O1 C44 -33.4(6) . . . . ?
P1 Ca1 O1 C44 178.1(6) . . . . ?
O1 Ca1 O2 C48 -119.1(4) . . . . ?
N2 Ca1 O2 C48 27.8(4) . . . . ?
N1 Ca1 O2 C48 163.6(4) . . . . ?
Se1 Ca1 O2 C48 136.2(4) . . . . ?
Se2 Ca1 O2 C48 -36.2(4) . . . . ?
P2 Ca1 O2 C48 -0.2(4) . . . . ?
P1 Ca1 O2 C48 148.8(4) . . . . ?
O1 Ca1 O2 C45 51.9(6) . . . . ?
N2 Ca1 O2 C45 -161.3(6) . . . . ?
N1 Ca1 O2 C45 -25.5(7) . . . . ?
Se1 Ca1 O2 C45 -52.8(6) . . . . ?
Se2 Ca1 O2 C45 134.7(7) . . . . ?
P2 Ca1 O2 C45 170.7(6) . . . . ?
P1 Ca1 O2 C45 -40.3(7) . . . . ?
N2 P2 C35 C36 -11.1(4) . . . . ?
C29 P2 C35 C36 111.0(3) . . . . ?
Se2 P2 C35 C36 -131.3(3) . . . . ?
Ca1 P2 C35 C36 -60.3(3) . . . . ?
N2 P2 C35 C40 166.2(4) . . . . ?
C29 P2 C35 C40 -71.8(4) . . . . ?
Se2 P2 C35 C40 45.9(4) . . . . ?
Ca1 P2 C35 C40 116.9(4) . . . . ?
C4 C3 C1 N1 -115.1(4) . . . . ?
C8 C3 C1 N1 61.5(5) . . . . ?
C4 C3 C1 C2 122.4(4) . . . . ?
C8 C3 C1 C2 -61.1(5) . . . . ?
C14 C13 C12 C11 -0.4(8) . . . . ?
C36 C35 C40 C39 0.3(7) . . . . ?
P2 C35 C40 C39 -176.9(4) . . . . ?
C33 C32 C31 C30 -1.7(7) . . . . ?
C29 C30 C31 C32 2.3(7) . . . . ?
C19 C18 C17 C16 -0.1(7) . . . . ?
C4 C3 C8 C7 1.2(7) . . . . ?
C1 C3 C8 C7 -175.5(4) . . . . ?
C45 O2 C48 C47 25.6(8) . . . . ?
Ca1 O2 C48 C47 -162.6(4) . . . . ?
C46 C47 C48 O2 -31.8(7) . . . . ?
C40 C35 C36 C37 -0.7(6) . . . . ?
P2 C35 C36 C37 176.6(3) . . . . ?
C8 C3 C4 C5 -1.4(7) . . . . ?
C1 C3 C4 C5 175.2(4) . . . . ?
C6 C5 C4 C3 0.7(7) . . . . ?
C42 C43 C44 O1 -25.6(10) . . . . ?
C41 O1 C44 C43 14.7(9) . . . . ?
Ca1 O1 C44 C43 -175.2(5) . . . . ?
C31 C30 C29 C34 -0.9(6) . . . . ?
C31 C30 C29 P2 -176.6(3) . . . . ?
C33 C34 C29 C30 -1.0(6) . . . . ?
C33 C34 C29 P2 174.9(3) . . . . ?
N2 P2 C29 C30 110.2(3) . . . . ?
C35 P2 C29 C30 -12.2(4) . . . . ?
Se2 P2 C29 C30 -128.3(3) . . . . ?
Ca1 P2 C29 C30 156.6(3) . . . . ?
N2 P2 C29 C34 -65.5(4) . . . . ?
C35 P2 C29 C34 172.1(3) . . . . ?
Se2 P2 C29 C34 55.9(3) . . . . ?
Ca1 P2 C29 C34 -19.2(4) . . . . ?
C12 C13 C14 C9 -0.1(7) . . . . ?
C48 O2 C45 C46 -9.2(11) . . . . ?
Ca1 O2 C45 C46 177.8(6) . . . . ?
C35 C40 C39 C38 0.1(9) . . . . ?
C27 C28 C23 C24 -2.4(8) . . . . ?
C27 C28 C23 C21 179.5(5) . . . . ?
C25 C24 C23 C28 3.0(7) . . . . ?
C25 C24 C23 C21 -178.9(4) . . . . ?
N2 C21 C23 C28 -140.3(4) . . . . ?
C22 C21 C23 C28 98.8(5) . . . . ?
N2 C21 C23 C24 41.7(5) . . . . ?
C22 C21 C23 C24 -79.3(5) . . . . ?
C13 C12 C11 C10 0.4(8) . . . . ?
C9 C10 C11 C12 0.1(7) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C29 C34 C33 C32 1.6(7) . . . . ?
C3 C8 C7 C6 -0.4(8) . . . . ?
C8 C7 C6 C5 -0.2(8) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C22 C21 N2 P2 -145.7(3) . . . . ?
C23 C21 N2 P2 92.9(4) . . . . ?
C22 C21 N2 Ca1 37.4(5) . . . . ?
C23 C21 N2 Ca1 -84.0(4) . . . . ?
C29 P2 N2 C21 -42.2(3) . . . . ?
C35 P2 N2 C21 74.8(3) . . . . ?
Se2 P2 N2 C21 -164.9(3) . . . . ?
Ca1 P2 N2 C21 -177.7(4) . . . . ?
C29 P2 N2 Ca1 135.54(17) . . . . ?
C35 P2 N2 Ca1 -107.43(18) . . . . ?
Se2 P2 N2 Ca1 12.85(17) . . . . ?
O1 Ca1 N2 C21 178.8(3) . . . . ?
N1 Ca1 N2 C21 -64.1(4) . . . . ?
O2 Ca1 N2 C21 90.0(4) . . . . ?
Se1 Ca1 N2 C21 6.2(4) . . . . ?
Se2 Ca1 N2 C21 167.9(4) . . . . ?
P2 Ca1 N2 C21 177.1(5) . . . . ?
P1 Ca1 N2 C21 -35.8(4) . . . . ?
O1 Ca1 N2 P2 1.7(3) . . . . ?
N1 Ca1 N2 P2 118.73(17) . . . . ?
O2 Ca1 N2 P2 -87.18(19) . . . . ?
Se1 Ca1 N2 P2 -170.94(13) . . . . ?
Se2 Ca1 N2 P2 -9.22(13) . . . . ?
P1 Ca1 N2 P2 147.09(14) . . . . ?
C18 C17 C16 C15 -0.8(7) . . . . ?
C44 C43 C42 C41 25.9(9) . . . . ?
C40 C39 C38 C37 -0.2(9) . . . . ?
C39 C38 C37 C36 -0.2(8) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
O2 C45 C46 C47 -11.2(11) . . . . ?
C48 C47 C46 C45 25.9(9) . . . . ?
C17 C18 C19 C20 0.5(7) . . . . ?
C15 C20 C19 C18 -0.1(7) . . . . ?
C25 C26 C27 C28 2.2(11) . . . . ?
C23 C28 C27 C26 -0.2(10) . . . . ?
C3 C1 N1 P1 144.8(3) . . . . ?
C2 C1 N1 P1 -93.5(4) . . . . ?
C3 C1 N1 Ca1 -41.5(4) . . . . ?
C2 C1 N1 Ca1 80.2(4) . . . . ?
C9 P1 N1 C1 -62.4(3) . . . . ?
C15 P1 N1 C1 51.1(3) . . . . ?
Se1 P1 N1 C1 174.9(2) . . . . ?
Ca1 P1 N1 C1 175.1(4) . . . . ?
C9 P1 N1 Ca1 122.47(17) . . . . ?
C15 P1 N1 Ca1 -123.99(17) . . . . ?
Se1 P1 N1 Ca1 -0.25(17) . . . . ?
O1 Ca1 N1 C1 83.1(3) . . . . ?
N2 Ca1 N1 C1 -68.4(3) . . . . ?
O2 Ca1 N1 C1 156.4(3) . . . . ?
Se1 Ca1 N1 C1 -174.1(3) . . . . ?
Se2 Ca1 N1 C1 2.7(4) . . . . ?
P2 Ca1 N1 C1 -41.4(3) . . . . ?
P1 Ca1 N1 C1 -174.3(4) . . . . ?
O1 Ca1 N1 P1 -102.66(18) . . . . ?
N2 Ca1 N1 P1 105.89(17) . . . . ?
O2 Ca1 N1 P1 -29.3(3) . . . . ?
Se1 Ca1 N1 P1 0.19(12) . . . . ?
Se2 Ca1 N1 P1 176.93(9) . . . . ?
P2 Ca1 N1 P1 132.84(13) . . . . ?
C17 C16 C15 C20 1.2(6) . . . . ?
C17 C16 C15 P1 -175.1(3) . . . . ?
C19 C20 C15 C16 -0.8(6) . . . . ?
C19 C20 C15 P1 175.5(3) . . . . ?
N1 P1 C15 C16 96.1(4) . . . . ?
C9 P1 C15 C16 -141.8(3) . . . . ?
Se1 P1 C15 C16 -26.4(4) . . . . ?
Ca1 P1 C15 C16 45.9(4) . . . . ?
N1 P1 C15 C20 -80.2(4) . . . . ?
C9 P1 C15 C20 42.0(4) . . . . ?
Se1 P1 C15 C20 157.4(3) . . . . ?
Ca1 P1 C15 C20 -130.4(3) . . . . ?
C11 C10 C9 C14 -0.6(6) . . . . ?
C11 C10 C9 P1 177.9(3) . . . . ?
C13 C14 C9 C10 0.7(7) . . . . ?
C13 C14 C9 P1 -177.9(4) . . . . ?
N1 P1 C9 C10 -4.3(4) . . . . ?
C15 P1 C9 C10 -126.3(4) . . . . ?
Se1 P1 C9 C10 117.6(3) . . . . ?
Ca1 P1 C9 C10 46.1(4) . . . . ?
N1 P1 C9 C14 174.2(3) . . . . ?
C15 P1 C9 C14 52.2(4) . . . . ?
Se1 P1 C9 C14 -63.9(3) . . . . ?
Ca1 P1 C9 C14 -135.3(3) . . . . ?
C44 O1 C41 C42 1.6(7) . . . . ?
Ca1 O1 C41 C42 -168.6(3) . . . . ?
C43 C42 C41 O1 -16.3(6) . . . . ?
C27 C26 C25 C24 -1.6(10) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        70.76
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4b_s_isomer
_database_code_depnum_ccdc_archive 'CCDC 1053403'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H54 Ca N2 O2 P2 Se2'
_chemical_formula_sum            'C48 H54 Ca N2 O2 P2 Se2'
_chemical_formula_weight         950.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.0797(10)
_cell_length_b                   14.5246(8)
_cell_length_c                   13.6284(14)
_cell_angle_alpha                90
_cell_angle_beta                 117.984(11)
_cell_angle_gamma                90
_cell_volume                     2286.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3244
_cell_measurement_theta_min      4.772
_cell_measurement_theta_max      70.733

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    3.968
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6267
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.772
_diffrn_reflns_theta_max         70.733
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_Laue_measured_fraction_full 'ACTA 50'
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             4638
_reflns_number_gt                4362
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_max     0.847
_reflns_Friedel_fraction_full    0.969

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.05(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4638
_refine_ls_number_parameters     517
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se2 Se 0.62895(7) 0.56146(5) 0.68621(7) 0.0449(2) Uani 1 1 d . . . . .
Se1 Se 0.96278(6) 0.30424(6) 0.63269(7) 0.0463(2) Uani 1 1 d . . . . .
Ca1 Ca 0.79842(11) 0.41739(11) 0.68986(11) 0.0358(3) Uani 1 1 d . . . . .
P2 P 0.63640(14) 0.46661(12) 0.80992(14) 0.0345(4) Uani 1 1 d . . . . .
P1 P 0.79612(14) 0.24388(12) 0.53297(14) 0.0352(4) Uani 1 1 d . . . . .
O1 O 0.8436(6) 0.5433(4) 0.5982(5) 0.0586(16) Uani 1 1 d . . . . .
O2 O 0.9780(4) 0.4711(5) 0.8369(5) 0.0590(16) Uani 1 1 d . . . . .
C14 C 0.7352(6) 0.1437(5) 0.3357(6) 0.0426(16) Uani 1 1 d . . . . .
H5 H 0.7277 0.0930 0.3733 0.051 Uiso 1 1 calc R U . . .
C45 C 1.0000(7) 0.4928(6) 0.9487(7) 0.0487(18) Uani 1 1 d . . . . .
H6A H 0.9726 0.4434 0.9783 0.058 Uiso 1 1 calc R U . . .
H6B H 0.9603 0.5491 0.9491 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7963(6) 0.1270(5) 0.5837(6) 0.0405(15) Uani 1 1 d . . . . .
C30 C 0.7747(6) 0.5099(5) 1.0362(6) 0.0417(16) Uani 1 1 d . . . . .
H14 H 0.8274 0.4671 1.0358 0.050 Uiso 1 1 calc R U . . .
C32 C 0.7210(8) 0.6213(7) 1.1342(7) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.7370 0.6527 1.1993 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6214(8) 0.6410(6) 1.0380(8) 0.057(2) Uani 1 1 d . . . . .
H17 H 0.5700 0.6853 1.0381 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7108(7) 0.1354(6) 0.2249(7) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.6899 0.0785 0.1897 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7175(8) 0.2114(6) 0.1674(7) 0.056(2) Uani 1 1 d . . . . .
H19 H 0.6992 0.2060 0.0929 0.067 Uiso 1 1 calc R U . . .
C23 C 0.8644(6) 0.2748(5) 0.9457(6) 0.0400(15) Uani 1 1 d . . . . .
C10 C 0.7796(7) 0.3026(6) 0.3327(6) 0.0496(17) Uani 1 1 d . . . . .
H27 H 0.8044 0.3588 0.3689 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8885(7) 0.0669(7) 0.6058(8) 0.062(2) Uani 1 1 d . . . . .
H28 H 0.9484 0.0856 0.5917 0.074 Uiso 1 1 calc R U . . .
C27 C 1.0548(8) 0.2583(7) 1.1036(8) 0.069(3) Uani 1 1 d . . . . .
H30 H 1.1031 0.2628 1.1797 0.083 Uiso 1 1 calc R U . . .
C34 C 0.5981(7) 0.5945(6) 0.9412(7) 0.0496(18) Uani 1 1 d . . . . .
H39 H 0.5307 0.6078 0.8763 0.059 Uiso 1 1 calc R U . . .
C31 C 0.7976(7) 0.5553(6) 1.1348(7) 0.0521(18) Uani 1 1 d . . . . .
H43 H 0.8639 0.5413 1.2004 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7122(9) 0.0090(7) 0.6478(8) 0.062(2) Uani 1 1 d . . . . .
H57 H 0.6525 -0.0103 0.6618 0.074 Uiso 1 1 calc R U . . .
C17 C 0.8909(9) -0.0203(7) 0.6486(9) 0.074(3) Uani 1 1 d . . . . .
H58 H 0.9526 -0.0596 0.6632 0.089 Uiso 1 1 calc R U . . .
C28 C 0.9372(7) 0.2815(5) 1.0599(7) 0.0508(19) Uani 1 1 d . . . . .
H64 H 0.9080 0.3013 1.1069 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7093(7) 0.0972(6) 0.6044(7) 0.0505(18) Uani 1 1 d . . . . .
H67 H 0.6471 0.1360 0.5896 0.061 Uiso 1 1 calc R U . . .
C47 C 1.1701(8) 0.5133(12) 0.9352(8) 0.091(4) Uani 1 1 d . . . . .
H70A H 1.1793 0.5778 0.9227 0.109 Uiso 1 1 calc R U . . .
H70B H 1.2447 0.4833 0.9618 0.109 Uiso 1 1 calc R U . . .
C9 C 0.7706(6) 0.2271(5) 0.3895(6) 0.0388(15) Uani 1 1 d . . . . .
C24 C 0.9114(6) 0.2447(5) 0.8789(7) 0.0462(17) Uani 1 1 d . . . . .
H73 H 0.8636 0.2390 0.8028 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7511(8) 0.2945(7) 0.2195(7) 0.059(2) Uani 1 1 d . . . . .
H74 H 0.7551 0.3457 0.1805 0.071 Uiso 1 1 calc R U . . .
C43 C 0.8472(12) 0.6444(7) 0.4650(10) 0.081(3) Uani 1 1 d . . . . .
H77A H 0.8934 0.6600 0.4288 0.097 Uiso 1 1 calc R U . . .
H77B H 0.7664 0.6574 0.4152 0.097 Uiso 1 1 calc R U . . .
C46 C 1.1292(7) 0.5045(7) 1.0180(7) 0.057(2) Uani 1 1 d . . . . .
H78A H 1.1474 0.5592 1.0640 0.069 Uiso 1 1 calc R U . . .
H78B H 1.1635 0.4513 1.0653 0.069 Uiso 1 1 calc R U . . .
C48 C 1.0911(9) 0.4731(13) 0.8378(10) 0.111(6) Uani 1 1 d . . . . .
H80A H 1.1153 0.4110 0.8326 0.133 Uiso 1 1 calc R U . . .
H80B H 1.0854 0.5082 0.7749 0.133 Uiso 1 1 calc R U . . .
C42 C 0.8652(8) 0.5447(6) 0.5041(7) 0.054(2) Uani 1 1 d . . . . .
H82A H 0.8117 0.5045 0.4458 0.065 Uiso 1 1 calc R U . . .
H82B H 0.9437 0.5250 0.5253 0.065 Uiso 1 1 calc R U . . .
C26 C 1.0998(8) 0.2288(7) 1.0353(10) 0.070(3) Uani 1 1 d . . . . .
H83 H 1.1776 0.2133 1.0649 0.084 Uiso 1 1 calc R U . . .
C25 C 1.0272(8) 0.2229(7) 0.9224(9) 0.066(3) Uani 1 1 d . . . . .
H84 H 1.0566 0.2040 0.8754 0.079 Uiso 1 1 calc R U . . .
N1 N 0.6998(4) 0.3077(5) 0.5399(4) 0.0365(12) Uani 1 1 d . . . . .
C21 C 0.7383(5) 0.3047(5) 0.8940(5) 0.0371(13) Uani 1 1 d . . . . .
H1 H 0.7211 0.3247 0.9534 0.044 Uiso 1 1 calc R U . . .
C1 C 0.5767(5) 0.2923(5) 0.4541(5) 0.0387(15) Uani 1 1 d . . . . .
H4 H 0.5681 0.2282 0.4292 0.046 Uiso 1 1 calc R U . . .
C2 C 0.4975(6) 0.3087(7) 0.5073(6) 0.0481(17) Uani 1 1 d . . . . .
H7A H 0.5098 0.3697 0.5378 0.072 Uiso 1 1 calc R U . . .
H7B H 0.5151 0.2646 0.5655 0.072 Uiso 1 1 calc R U . . .
H7C H 0.4181 0.3020 0.4519 0.072 Uiso 1 1 calc R U . . .
C3 C 0.5407(6) 0.3543(6) 0.3546(6) 0.0434(16) Uani 1 1 d . . . . .
N2 N 0.7237(5) 0.3845(4) 0.8204(5) 0.0371(12) Uani 1 1 d . . . . .
C22 C 0.6579(6) 0.2257(5) 0.8313(6) 0.0445(16) Uani 1 1 d . . . . .
H9A H 0.6782 0.1722 0.8782 0.067 Uiso 1 1 calc R U . . .
H9B H 0.6652 0.2120 0.7659 0.067 Uiso 1 1 calc R U . . .
H9C H 0.5794 0.2428 0.8101 0.067 Uiso 1 1 calc R U . . .
C29 C 0.6741(6) 0.5281(5) 0.9392(6) 0.0371(14) Uani 1 1 d . . . . .
C40 C 0.4019(6) 0.4282(6) 0.6673(6) 0.0456(17) Uani 1 1 d . . . . .
H2 H 0.4142 0.4539 0.6113 0.055 Uiso 1 1 calc R U . . .
C36 C 0.4686(6) 0.3928(5) 0.8611(7) 0.0451(17) Uani 1 1 d . . . . .
H12 H 0.5267 0.3932 0.9345 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8037(10) -0.0488(7) 0.6694(8) 0.077(3) Uani 1 1 d . . . . .
H13 H 0.8060 -0.1073 0.6981 0.092 Uiso 1 1 calc R U . . .
C8 C 0.4717(8) 0.3203(8) 0.2486(7) 0.063(2) Uani 1 1 d . . . . .
H16 H 0.4478 0.2591 0.2399 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5720(7) 0.4459(7) 0.3631(7) 0.057(2) Uani 1 1 d . . . . .
H1A H 0.6160 0.4716 0.4331 0.068 Uiso 1 1 calc R U . . .
C35 C 0.4907(5) 0.4269(5) 0.7771(6) 0.0357(14) Uani 1 1 d . . . . .
C44 C 0.8893(14) 0.6945(8) 0.5753(11) 0.099(4) Uani 1 1 d . . . . .
H1CA H 0.9708 0.7095 0.6064 0.119 Uiso 1 1 calc R U . . .
H1CB H 0.8459 0.7508 0.5657 0.119 Uiso 1 1 calc R U . . .
C5 C 0.5393(7) 0.5007(8) 0.2694(9) 0.070(3) Uani 1 1 d . . . . .
H1D H 0.5625 0.5620 0.2775 0.085 Uiso 1 1 calc R U . . .
C39 C 0.2949(6) 0.3903(6) 0.6431(8) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.2369 0.3881 0.5697 0.068 Uiso 1 1 calc R U . . .
C37 C 0.3599(6) 0.3583(6) 0.8351(7) 0.0492(18) Uani 1 1 d . . . . .
H1E H 0.3455 0.3366 0.8917 0.059 Uiso 1 1 calc R U . . .
C38 C 0.2732(7) 0.3555(7) 0.7273(8) 0.058(2) Uani 1 1 d . . . . .
H1F H 0.2011 0.3310 0.7104 0.069 Uiso 1 1 calc R U . . .
C6 C 0.4743(9) 0.4658(10) 0.1672(9) 0.084(4) Uani 1 1 d . . . . .
H1G H 0.4541 0.5024 0.1047 0.100 Uiso 1 1 calc R U . . .
C7 C 0.4375(10) 0.3749(9) 0.1555(8) 0.081(3) Uani 1 1 d . . . . .
H1H H 0.3901 0.3509 0.0853 0.098 Uiso 1 1 calc R U . . .
C41 C 0.8702(19) 0.6318(8) 0.6455(14) 0.136(8) Uani 1 1 d . . . . .
H1IA H 0.9391 0.6287 0.7171 0.163 Uiso 1 1 calc R U . . .
H1IB H 0.8069 0.6539 0.6574 0.163 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se2 P2 2.1438(19) . ?
Se2 Ca1 3.0316(16) . ?
Se1 P1 2.1418(18) . ?
Se1 Ca1 3.0826(16) . ?
Ca1 O2 2.393(5) . ?
Ca1 N1 2.430(6) . ?
Ca1 O1 2.439(5) . ?
Ca1 N2 2.445(6) . ?
Ca1 P1 3.296(2) . ?
Ca1 P2 3.306(2) . ?
P2 N2 1.610(6) . ?
P2 C29 1.824(7) . ?
P2 C35 1.834(6) . ?
P1 N1 1.602(5) . ?
P1 C15 1.833(8) . ?
P1 C9 1.839(7) . ?
O1 C41 1.407(12) . ?
O1 C42 1.437(9) . ?
O2 C45 1.447(9) . ?
O2 C48 1.472(10) . ?
C14 C9 1.378(10) . ?
C14 C13 1.394(11) . ?
C14 H5 0.9300 . ?
C45 C46 1.510(12) . ?
C45 H6A 0.9700 . ?
C45 H6B 0.9700 . ?
C15 C20 1.365(10) . ?
C15 C16 1.402(11) . ?
C30 C29 1.384(10) . ?
C30 C31 1.398(11) . ?
C30 H14 0.9300 . ?
C32 C33 1.377(13) . ?
C32 C31 1.384(12) . ?
C32 H15 0.9300 . ?
C33 C34 1.384(12) . ?
C33 H17 0.9300 . ?
C13 C12 1.381(12) . ?
C13 H18 0.9300 . ?
C12 C11 1.364(13) . ?
C12 H19 0.9300 . ?
C23 C24 1.387(10) . ?
C23 C28 1.396(10) . ?
C23 C21 1.521(9) . ?
C10 C9 1.379(10) . ?
C10 C11 1.411(11) . ?
C10 H27 0.9300 . ?
C16 C17 1.389(14) . ?
C16 H28 0.9300 . ?
C27 C26 1.382(15) . ?
C27 C28 1.406(13) . ?
C27 H30 0.9300 . ?
C34 C29 1.395(10) . ?
C34 H39 0.9300 . ?
C31 H43 0.9300 . ?
C19 C18 1.376(16) . ?
C19 C20 1.404(12) . ?
C19 H57 0.9300 . ?
C17 C18 1.362(16) . ?
C17 H58 0.9300 . ?
C28 H64 0.9300 . ?
C20 H67 0.9300 . ?
C47 C48 1.372(14) . ?
C47 C46 1.463(13) . ?
C47 H70A 0.9700 . ?
C47 H70B 0.9700 . ?
C24 C25 1.380(11) . ?
C24 H73 0.9300 . ?
C11 H74 0.9300 . ?
C43 C44 1.521(16) . ?
C43 C42 1.522(12) . ?
C43 H77A 0.9700 . ?
C43 H77B 0.9700 . ?
C46 H78A 0.9700 . ?
C46 H78B 0.9700 . ?
C48 H80A 0.9700 . ?
C48 H80B 0.9700 . ?
C42 H82A 0.9700 . ?
C42 H82B 0.9700 . ?
C26 C25 1.380(14) . ?
C26 H83 0.9300 . ?
C25 H84 0.9300 . ?
N1 C1 1.498(8) . ?
C21 N2 1.485(9) . ?
C21 C22 1.521(10) . ?
C21 H1 0.9800 . ?
C1 C3 1.508(11) . ?
C1 C2 1.536(9) . ?
C1 H4 0.9800 . ?
C2 H7A 0.9600 . ?
C2 H7B 0.9600 . ?
C2 H7C 0.9600 . ?
C3 C4 1.381(12) . ?
C3 C8 1.387(11) . ?
C22 H9A 0.9600 . ?
C22 H9B 0.9600 . ?
C22 H9C 0.9600 . ?
C40 C39 1.391(11) . ?
C40 C35 1.399(10) . ?
C40 H2 0.9300 . ?
C36 C37 1.388(10) . ?
C36 C35 1.397(10) . ?
C36 H12 0.9300 . ?
C18 H13 0.9300 . ?
C8 C7 1.381(14) . ?
C8 H16 0.9300 . ?
C4 C5 1.391(12) . ?
C4 H1A 0.9300 . ?
C44 C41 1.425(15) . ?
C44 H1CA 0.9700 . ?
C44 H1CB 0.9700 . ?
C5 C6 1.345(15) . ?
C5 H1D 0.9300 . ?
C39 C38 1.400(13) . ?
C39 H3 0.9300 . ?
C37 C38 1.372(12) . ?
C37 H1E 0.9300 . ?
C38 H1F 0.9300 . ?
C6 C7 1.389(18) . ?
C6 H1G 0.9300 . ?
C7 H1H 0.9300 . ?
C41 H1IA 0.9700 . ?
C41 H1IB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Se2 Ca1 77.32(6) . . ?
P1 Se1 Ca1 75.86(6) . . ?
O2 Ca1 N1 147.5(2) . . ?
O2 Ca1 O1 78.8(2) . . ?
N1 Ca1 O1 102.8(2) . . ?
O2 Ca1 N2 91.44(19) . . ?
N1 Ca1 N2 104.3(2) . . ?
O1 Ca1 N2 142.7(2) . . ?
O2 Ca1 Se2 102.22(17) . . ?
N1 Ca1 Se2 110.07(13) . . ?
O1 Ca1 Se2 79.95(15) . . ?
N2 Ca1 Se2 66.93(14) . . ?
O2 Ca1 Se1 81.86(15) . . ?
N1 Ca1 Se1 66.16(12) . . ?
O1 Ca1 Se1 84.52(14) . . ?
N2 Ca1 Se1 130.08(15) . . ?
Se2 Ca1 Se1 162.77(6) . . ?
O2 Ca1 P1 119.94(16) . . ?
N1 Ca1 P1 27.56(12) . . ?
O1 Ca1 P1 99.86(14) . . ?
N2 Ca1 P1 115.93(16) . . ?
Se2 Ca1 P1 137.14(6) . . ?
Se1 Ca1 P1 39.06(4) . . ?
O2 Ca1 P2 96.92(14) . . ?
N1 Ca1 P2 110.32(13) . . ?
O1 Ca1 P2 117.22(15) . . ?
N2 Ca1 P2 27.69(14) . . ?
Se2 Ca1 P2 39.24(4) . . ?
Se1 Ca1 P2 157.71(6) . . ?
P1 Ca1 P2 132.33(6) . . ?
N2 P2 C29 114.7(3) . . ?
N2 P2 C35 113.6(3) . . ?
C29 P2 C35 99.7(3) . . ?
N2 P2 Se2 108.3(2) . . ?
C29 P2 Se2 109.7(2) . . ?
C35 P2 Se2 110.6(2) . . ?
N2 P2 Ca1 44.9(2) . . ?
C29 P2 Ca1 129.6(2) . . ?
C35 P2 Ca1 130.2(2) . . ?
Se2 P2 Ca1 63.44(5) . . ?
N1 P1 C15 112.0(3) . . ?
N1 P1 C9 112.6(3) . . ?
C15 P1 C9 104.2(3) . . ?
N1 P1 Se1 108.7(2) . . ?
C15 P1 Se1 108.6(2) . . ?
C9 P1 Se1 110.6(2) . . ?
N1 P1 Ca1 44.6(2) . . ?
C15 P1 Ca1 117.8(2) . . ?
C9 P1 Ca1 137.2(2) . . ?
Se1 P1 Ca1 65.08(5) . . ?
C41 O1 C42 106.6(7) . . ?
C41 O1 Ca1 121.2(6) . . ?
C42 O1 Ca1 131.7(5) . . ?
C45 O2 C48 106.5(6) . . ?
C45 O2 Ca1 125.8(4) . . ?
C48 O2 Ca1 126.9(5) . . ?
C9 C14 C13 120.1(7) . . ?
C9 C14 H5 119.9 . . ?
C13 C14 H5 119.9 . . ?
O2 C45 C46 107.1(6) . . ?
O2 C45 H6A 110.3 . . ?
C46 C45 H6A 110.3 . . ?
O2 C45 H6B 110.3 . . ?
C46 C45 H6B 110.3 . . ?
H6A C45 H6B 108.6 . . ?
C20 C15 C16 118.4(7) . . ?
C20 C15 P1 121.2(6) . . ?
C16 C15 P1 120.4(6) . . ?
C29 C30 C31 120.5(7) . . ?
C29 C30 H14 119.8 . . ?
C31 C30 H14 119.8 . . ?
C33 C32 C31 120.6(8) . . ?
C33 C32 H15 119.7 . . ?
C31 C32 H15 119.7 . . ?
C32 C33 C34 119.5(8) . . ?
C32 C33 H17 120.2 . . ?
C34 C33 H17 120.2 . . ?
C12 C13 C14 120.1(8) . . ?
C12 C13 H18 119.9 . . ?
C14 C13 H18 119.9 . . ?
C11 C12 C13 120.1(8) . . ?
C11 C12 H19 119.9 . . ?
C13 C12 H19 119.9 . . ?
C24 C23 C28 118.3(7) . . ?
C24 C23 C21 120.3(6) . . ?
C28 C23 C21 121.4(7) . . ?
C9 C10 C11 119.9(8) . . ?
C9 C10 H27 120.1 . . ?
C11 C10 H27 120.1 . . ?
C17 C16 C15 120.4(9) . . ?
C17 C16 H28 119.8 . . ?
C15 C16 H28 119.8 . . ?
C26 C27 C28 121.1(8) . . ?
C26 C27 H30 119.4 . . ?
C28 C27 H30 119.4 . . ?
C33 C34 C29 121.1(8) . . ?
C33 C34 H39 119.5 . . ?
C29 C34 H39 119.5 . . ?
C32 C31 C30 119.5(8) . . ?
C32 C31 H43 120.2 . . ?
C30 C31 H43 120.2 . . ?
C18 C19 C20 119.8(9) . . ?
C18 C19 H57 120.1 . . ?
C20 C19 H57 120.1 . . ?
C18 C17 C16 120.5(10) . . ?
C18 C17 H58 119.7 . . ?
C16 C17 H58 119.7 . . ?
C23 C28 C27 119.6(9) . . ?
C23 C28 H64 120.2 . . ?
C27 C28 H64 120.2 . . ?
C15 C20 C19 121.0(8) . . ?
C15 C20 H67 119.5 . . ?
C19 C20 H67 119.5 . . ?
C48 C47 C46 109.0(9) . . ?
C48 C47 H70A 109.9 . . ?
C46 C47 H70A 109.9 . . ?
C48 C47 H70B 109.9 . . ?
C46 C47 H70B 109.9 . . ?
H70A C47 H70B 108.3 . . ?
C14 C9 C10 119.7(7) . . ?
C14 C9 P1 122.0(6) . . ?
C10 C9 P1 118.0(6) . . ?
C25 C24 C23 121.7(8) . . ?
C25 C24 H73 119.2 . . ?
C23 C24 H73 119.2 . . ?
C12 C11 C10 119.9(8) . . ?
C12 C11 H74 120.0 . . ?
C10 C11 H74 120.0 . . ?
C44 C43 C42 100.6(8) . . ?
C44 C43 H77A 111.6 . . ?
C42 C43 H77A 111.6 . . ?
C44 C43 H77B 111.6 . . ?
C42 C43 H77B 111.6 . . ?
H77A C43 H77B 109.4 . . ?
C47 C46 C45 103.6(7) . . ?
C47 C46 H78A 111.0 . . ?
C45 C46 H78A 111.0 . . ?
C47 C46 H78B 111.0 . . ?
C45 C46 H78B 111.0 . . ?
H78A C46 H78B 109.0 . . ?
C47 C48 O2 108.3(8) . . ?
C47 C48 H80A 110.0 . . ?
O2 C48 H80A 110.0 . . ?
C47 C48 H80B 110.0 . . ?
O2 C48 H80B 110.0 . . ?
H80A C48 H80B 108.4 . . ?
O1 C42 C43 105.2(7) . . ?
O1 C42 H82A 110.7 . . ?
C43 C42 H82A 110.7 . . ?
O1 C42 H82B 110.7 . . ?
C43 C42 H82B 110.7 . . ?
H82A C42 H82B 108.8 . . ?
C25 C26 C27 118.9(8) . . ?
C25 C26 H83 120.6 . . ?
C27 C26 H83 120.6 . . ?
C26 C25 C24 120.5(10) . . ?
C26 C25 H84 119.8 . . ?
C24 C25 H84 119.8 . . ?
C1 N1 P1 117.0(5) . . ?
C1 N1 Ca1 134.9(4) . . ?
P1 N1 Ca1 107.9(2) . . ?
N2 C21 C22 111.9(5) . . ?
N2 C21 C23 107.7(5) . . ?
C22 C21 C23 111.0(6) . . ?
N2 C21 H1 108.7 . . ?
C22 C21 H1 108.7 . . ?
C23 C21 H1 108.7 . . ?
N1 C1 C3 112.4(6) . . ?
N1 C1 C2 108.9(5) . . ?
C3 C1 C2 109.7(6) . . ?
N1 C1 H4 108.6 . . ?
C3 C1 H4 108.6 . . ?
C2 C1 H4 108.6 . . ?
C1 C2 H7A 109.5 . . ?
C1 C2 H7B 109.5 . . ?
H7A C2 H7B 109.5 . . ?
C1 C2 H7C 109.5 . . ?
H7A C2 H7C 109.5 . . ?
H7B C2 H7C 109.5 . . ?
C4 C3 C8 117.0(8) . . ?
C4 C3 C1 123.0(7) . . ?
C8 C3 C1 120.0(8) . . ?
C21 N2 P2 119.9(4) . . ?
C21 N2 Ca1 132.5(4) . . ?
P2 N2 Ca1 107.4(3) . . ?
C21 C22 H9A 109.5 . . ?
C21 C22 H9B 109.5 . . ?
H9A C22 H9B 109.5 . . ?
C21 C22 H9C 109.5 . . ?
H9A C22 H9C 109.5 . . ?
H9B C22 H9C 109.5 . . ?
C30 C29 C34 118.7(7) . . ?
C30 C29 P2 122.3(5) . . ?
C34 C29 P2 119.0(6) . . ?
C39 C40 C35 119.1(8) . . ?
C39 C40 H2 120.4 . . ?
C35 C40 H2 120.4 . . ?
C37 C36 C35 120.1(7) . . ?
C37 C36 H12 120.0 . . ?
C35 C36 H12 120.0 . . ?
C17 C18 C19 119.9(9) . . ?
C17 C18 H13 120.0 . . ?
C19 C18 H13 120.0 . . ?
C7 C8 C3 121.6(10) . . ?
C7 C8 H16 119.2 . . ?
C3 C8 H16 119.2 . . ?
C3 C4 C5 121.5(9) . . ?
C3 C4 H1A 119.2 . . ?
C5 C4 H1A 119.2 . . ?
C36 C35 C40 119.6(6) . . ?
C36 C35 P2 120.2(5) . . ?
C40 C35 P2 120.2(5) . . ?
C41 C44 C43 105.2(10) . . ?
C41 C44 H1CA 110.7 . . ?
C43 C44 H1CA 110.7 . . ?
C41 C44 H1CB 110.7 . . ?
C43 C44 H1CB 110.7 . . ?
H1CA C44 H1CB 108.8 . . ?
C6 C5 C4 120.5(10) . . ?
C6 C5 H1D 119.7 . . ?
C4 C5 H1D 119.7 . . ?
C40 C39 C38 121.1(8) . . ?
C40 C39 H3 119.4 . . ?
C38 C39 H3 119.4 . . ?
C38 C37 C36 121.1(8) . . ?
C38 C37 H1E 119.5 . . ?
C36 C37 H1E 119.5 . . ?
C37 C38 C39 118.9(7) . . ?
C37 C38 H1F 120.5 . . ?
C39 C38 H1F 120.5 . . ?
C5 C6 C7 119.6(10) . . ?
C5 C6 H1G 120.2 . . ?
C7 C6 H1G 120.2 . . ?
C8 C7 C6 119.7(10) . . ?
C8 C7 H1H 120.1 . . ?
C6 C7 H1H 120.1 . . ?
O1 C41 C44 111.1(9) . . ?
O1 C41 H1IA 109.4 . . ?
C44 C41 H1IA 109.4 . . ?
O1 C41 H1IB 109.4 . . ?
C44 C41 H1IB 109.4 . . ?
H1IA C41 H1IB 108.0 . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-4



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5a
_database_code_depnum_ccdc_archive 'CCDC 1053404'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C48 H54 N2 O2 P2 Se2 Sr'
_chemical_formula_sum            ' C48 H54 N2 O2 P2 Se2 Sr'
_chemical_formula_weight         998.41
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.5000(7)
_cell_length_b                   14.6217(4)
_cell_length_c                   13.9074(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.038(7)
_cell_angle_gamma                90
_cell_volume                     2303.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4457
_cell_measurement_theta_min      3.5079
_cell_measurement_theta_max      70.5362

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    4.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10051
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         70.58
_reflns_number_total             6833
_reflns_number_gt                6321
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1189P)²+0.3956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         6833
_refine_ls_number_parameters     517
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1697
_refine_ls_wR_factor_gt          0.1622
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.70371(6) 0.75054(4) 0.29714(5) 0.03544(18) Uani 1 1 d . . .
Se1 Se 0.87423(8) 0.61050(6) 0.25674(7) 0.0426(2) Uani 1 1 d . . .
Se2 Se 0.53887(7) 0.86014(6) 0.38315(7) 0.0443(2) Uani 1 1 d . . .
P1 P 0.85898(17) 0.71688(14) 0.14501(15) 0.0355(4) Uani 1 1 d . . .
P2 P 0.70957(17) 0.92149(14) 0.47014(16) 0.0358(4) Uani 1 1 d . . .
O1 O 0.6942(6) 0.6151(4) 0.4120(5) 0.0480(14) Uani 1 1 d . . .
O2 O 0.5081(5) 0.6758(5) 0.1765(5) 0.0519(15) Uani 1 1 d . . .
N1 N 0.7755(6) 0.7964(5) 0.1559(6) 0.0398(14) Uani 1 1 d . . .
N2 N 0.8055(6) 0.8647(5) 0.4460(5) 0.0381(14) Uani 1 1 d . . .
C1 C 0.7509(7) 0.8787(6) 0.0864(6) 0.0412(18) Uani 1 1 d . . .
H1 H 0.7655 0.8628 0.0246 0.049 Uiso 1 1 calc R . .
C2 C 0.8357(9) 0.9576(6) 0.1465(8) 0.048(2) Uani 1 1 d . . .
H2A H 0.8148 1.0117 0.1034 0.072 Uiso 1 1 calc R . .
H2B H 0.9153 0.9405 0.1615 0.072 Uiso 1 1 calc R . .
H2C H 0.8295 0.9694 0.2119 0.072 Uiso 1 1 calc R . .
C3 C 0.6242(8) 0.9042(6) 0.0482(7) 0.0443(19) Uani 1 1 d . . .
C4 C 0.5785(9) 0.9278(6) 0.1212(8) 0.050(2) Uani 1 1 d . . .
H4 H 0.6283 0.9294 0.1933 0.060 Uiso 1 1 calc R . .
C5 C 0.4590(11) 0.9489(7) 0.0869(11) 0.066(3) Uani 1 1 d . . .
H5 H 0.4306 0.9657 0.1363 0.079 Uiso 1 1 calc R . .
C6 C 0.3829(10) 0.9452(8) -0.0189(11) 0.071(3) Uani 1 1 d . . .
H6 H 0.3031 0.9582 -0.0417 0.085 Uiso 1 1 calc R . .
C7 C 0.4276(10) 0.9220(8) -0.0894(10) 0.069(3) Uani 1 1 d . . .
H7 H 0.3769 0.9197 -0.1612 0.082 Uiso 1 1 calc R . .
C8 C 0.5457(9) 0.9016(7) -0.0578(8) 0.055(2) Uani 1 1 d . . .
H8 H 0.5727 0.8859 -0.1086 0.066 Uiso 1 1 calc R . .
C9 C 0.8000(7) 0.6711(6) 0.0100(7) 0.0405(17) Uani 1 1 d . . .
C10 C 0.6815(9) 0.6839(7) -0.0544(7) 0.049(2) Uani 1 1 d . . .
H10 H 0.6355 0.7165 -0.0284 0.059 Uiso 1 1 calc R . .
C11 C 0.6289(10) 0.6491(8) -0.1576(8) 0.061(3) Uani 1 1 d . . .
H11 H 0.5488 0.6573 -0.1999 0.074 Uiso 1 1 calc R . .
C12 C 0.7006(10) 0.6016(8) -0.1954(8) 0.065(3) Uani 1 1 d . . .
H12 H 0.6679 0.5785 -0.2642 0.077 Uiso 1 1 calc R . .
C13 C 0.8170(10) 0.5887(7) -0.1329(9) 0.059(3) Uani 1 1 d . . .
H13 H 0.8632 0.5573 -0.1598 0.071 Uiso 1 1 calc R . .
C14 C 0.8683(8) 0.6214(7) -0.0301(7) 0.050(2) Uani 1 1 d . . .
H14 H 0.9478 0.6105 0.0124 0.060 Uiso 1 1 calc R . .
C15 C 1.0056(7) 0.7594(6) 0.1657(7) 0.0397(17) Uani 1 1 d . . .
C16 C 1.0988(8) 0.7574(6) 0.2657(7) 0.0428(17) Uani 1 1 d . . .
H16 H 1.0895 0.7276 0.3208 0.051 Uiso 1 1 calc R . .
C17 C 1.2052(8) 0.7989(7) 0.2850(8) 0.051(2) Uani 1 1 d . . .
H17 H 1.2680 0.7955 0.3519 0.062 Uiso 1 1 calc R . .
C18 C 1.2174(9) 0.8459(8) 0.2027(9) 0.059(2) Uani 1 1 d . . .
H18 H 1.2877 0.8762 0.2159 0.071 Uiso 1 1 calc R . .
C19 C 1.1269(9) 0.8479(7) 0.1028(8) 0.055(2) Uani 1 1 d . . .
H19 H 1.1365 0.8783 0.0482 0.066 Uiso 1 1 calc R . .
C20 C 1.0203(8) 0.8043(7) 0.0833(7) 0.047(2) Uani 1 1 d . . .
H20 H 0.9590 0.8052 0.0155 0.057 Uiso 1 1 calc R . .
C21 C 0.9333(7) 0.8773(6) 0.5170(7) 0.0418(18) Uani 1 1 d . . .
H21 H 0.9471 0.9411 0.5405 0.050 Uiso 1 1 calc R . .
C22 C 1.0052(8) 0.8555(8) 0.4527(7) 0.054(2) Uani 1 1 d . . .
H22A H 0.9920 0.7931 0.4293 0.081 Uiso 1 1 calc R . .
H22B H 1.0877 0.8646 0.4968 0.081 Uiso 1 1 calc R . .
H22C H 0.9807 0.8953 0.3923 0.081 Uiso 1 1 calc R . .
C23 C 0.9732(7) 0.8151(6) 0.6142(7) 0.0425(18) Uani 1 1 d . . .
C24 C 1.0375(9) 0.8469(8) 0.7144(7) 0.058(2) Uani 1 1 d . . .
H24 H 1.0584 0.9084 0.7228 0.070 Uiso 1 1 calc R . .
C25 C 1.0735(11) 0.7926(9) 0.8048(9) 0.068(3) Uani 1 1 d . . .
H25 H 1.1183 0.8169 0.8718 0.081 Uiso 1 1 calc R . .
C26 C 1.0414(10) 0.7029(10) 0.7925(10) 0.070(3) Uani 1 1 d . . .
H26 H 1.0623 0.6657 0.8519 0.084 Uiso 1 1 calc R . .
C27 C 0.9781(10) 0.6667(9) 0.6928(11) 0.074(4) Uani 1 1 d . . .
H27 H 0.9579 0.6050 0.6852 0.089 Uiso 1 1 calc R . .
C28 C 0.9444(9) 0.7223(7) 0.6036(9) 0.060(2) Uani 1 1 d . . .
H28 H 0.9024 0.6975 0.5364 0.072 Uiso 1 1 calc R . .
C29 C 0.7000(8) 1.0422(6) 0.4310(6) 0.0395(17) Uani 1 1 d . . .
C30 C 0.6269(8) 1.1024(6) 0.4535(7) 0.0439(18) Uani 1 1 d . . .
H30 H 0.5855 1.0818 0.4912 0.053 Uiso 1 1 calc R . .
C31 C 0.6155(9) 1.1935(7) 0.4197(8) 0.056(2) Uani 1 1 d . . .
H31 H 0.5669 1.2335 0.4349 0.067 Uiso 1 1 calc R . .
C32 C 0.6766(10) 1.2226(7) 0.3643(8) 0.060(2) Uani 1 1 d . . .
H32 H 0.6687 1.2829 0.3407 0.071 Uiso 1 1 calc R . .
C33 C 0.7497(9) 1.1642(7) 0.3428(8) 0.056(2) Uani 1 1 d . . .
H33 H 0.7908 1.1854 0.3050 0.067 Uiso 1 1 calc R . .
C34 C 0.7630(8) 1.0734(7) 0.3770(8) 0.051(2) Uani 1 1 d . . .
H34 H 0.8138 1.0344 0.3635 0.061 Uiso 1 1 calc R . .
C35 C 0.7453(7) 0.9309(6) 0.6123(6) 0.0392(17) Uani 1 1 d . . .
C36 C 0.8136(8) 1.0018(6) 0.6713(7) 0.0451(18) Uani 1 1 d . . .
H36 H 0.8355 1.0484 0.6378 0.054 Uiso 1 1 calc R . .
C37 C 0.8496(9) 1.0048(7) 0.7788(7) 0.051(2) Uani 1 1 d . . .
H37 H 0.8951 1.0539 0.8170 0.061 Uiso 1 1 calc R . .
C38 C 0.8205(10) 0.9376(7) 0.8312(8) 0.057(2) Uani 1 1 d . . .
H38 H 0.8453 0.9406 0.9043 0.069 Uiso 1 1 calc R . .
C39 C 0.7528(10) 0.8643(7) 0.7733(8) 0.057(2) Uani 1 1 d . . .
H39 H 0.7333 0.8173 0.8080 0.068 Uiso 1 1 calc R . .
C40 C 0.7139(9) 0.8610(7) 0.6633(8) 0.054(2) Uani 1 1 d . . .
H40 H 0.6674 0.8125 0.6244 0.065 Uiso 1 1 calc R . .
C41 C 0.6562(10) 0.6179(6) 0.4971(8) 0.053(2) Uani 1 1 d . . .
H41A H 0.5745 0.6370 0.4707 0.063 Uiso 1 1 calc R . .
H41B H 0.7049 0.6595 0.5527 0.063 Uiso 1 1 calc R . .
C42 C 0.6711(11) 0.5213(7) 0.5373(10) 0.064(3) Uani 1 1 d . . .
H42A H 0.7506 0.5114 0.5913 0.077 Uiso 1 1 calc R . .
H42B H 0.6155 0.5079 0.5674 0.077 Uiso 1 1 calc R . .
C43 C 0.6479(17) 0.4638(9) 0.4444(12) 0.092(5) Uani 1 1 d . . .
H43A H 0.5639 0.4563 0.4010 0.110 Uiso 1 1 calc R . .
H43B H 0.6847 0.4042 0.4643 0.110 Uiso 1 1 calc R . .
C44 C 0.7074(17) 0.5227(8) 0.3879(13) 0.095(5) Uani 1 1 d . . .
H44A H 0.7903 0.5071 0.4135 0.114 Uiso 1 1 calc R . .
H44B H 0.6693 0.5127 0.3118 0.114 Uiso 1 1 calc R . .
C45 C 0.4132(10) 0.6433(9) 0.2010(9) 0.066(3) Uani 1 1 d . . .
H45A H 0.3978 0.6868 0.2463 0.079 Uiso 1 1 calc R . .
H45B H 0.4341 0.5851 0.2377 0.079 Uiso 1 1 calc R . .
C46 C 0.3076(10) 0.6329(9) 0.0993(9) 0.069(3) Uani 1 1 d . . .
H46A H 0.2373 0.6552 0.1049 0.083 Uiso 1 1 calc R . .
H46B H 0.2957 0.5695 0.0766 0.083 Uiso 1 1 calc R . .
C47 C 0.3364(10) 0.6900(9) 0.0253(10) 0.076(4) Uani 1 1 d . . .
H47A H 0.3160 0.7536 0.0286 0.092 Uiso 1 1 calc R . .
H47B H 0.2951 0.6685 -0.0472 0.092 Uiso 1 1 calc R . .
C48 C 0.4662(10) 0.6786(9) 0.0641(9) 0.063(3) Uani 1 1 d . . .
H48A H 0.4848 0.6223 0.0375 0.076 Uiso 1 1 calc R . .
H48B H 0.5005 0.7296 0.0424 0.076 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 N2 2.542(7) . ?
Sr1 O2 2.553(6) . ?
Sr1 N1 2.570(7) . ?
Sr1 O1 2.579(6) . ?
Sr1 Se1 3.1726(10) . ?
Sr1 Se2 3.2141(10) . ?
Sr1 P2 3.449(2) . ?
Sr1 P1 3.4586(19) . ?
Se1 P1 2.149(2) . ?
Se2 P2 2.153(2) . ?
P1 N1 1.611(7) . ?
P1 C9 1.829(9) . ?
P1 C15 1.839(8) . ?
P2 N2 1.607(7) . ?
P2 C29 1.836(9) . ?
P2 C35 1.838(8) . ?
O1 C44 1.418(13) . ?
O1 C41 1.450(10) . ?
O2 C48 1.424(13) . ?
O2 C45 1.446(12) . ?
N1 C1 1.492(10) . ?
N2 C21 1.492(10) . ?
C1 C3 1.488(12) . ?
C1 C2 1.550(12) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C8 1.383(14) . ?
C3 C4 1.403(13) . ?
C4 C5 1.396(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.361(18) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(15) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.382(13) . ?
C9 C14 1.404(12) . ?
C10 C11 1.397(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.400(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.356(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.386(12) . ?
C15 C20 1.399(12) . ?
C16 C17 1.382(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(13) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C23 1.528(12) . ?
C21 C22 1.545(11) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.362(13) . ?
C23 C28 1.394(14) . ?
C24 C25 1.391(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.361(19) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(16) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.375(12) . ?
C29 C30 1.396(12) . ?
C30 C31 1.399(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.364(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.397(14) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.374(12) . ?
C35 C40 1.392(12) . ?
C36 C37 1.367(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.362(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.391(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.396(13) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.501(13) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.465(17) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.552(16) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.478(15) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.484(17) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.487(16) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sr1 O2 145.8(2) . . ?
N2 Sr1 N1 103.6(2) . . ?
O2 Sr1 N1 99.0(2) . . ?
N2 Sr1 O1 98.0(2) . . ?
O2 Sr1 O1 78.2(2) . . ?
N1 Sr1 O1 142.8(2) . . ?
N2 Sr1 Se1 115.19(15) . . ?
O2 Sr1 Se1 97.79(16) . . ?
N1 Sr1 Se1 63.56(15) . . ?
O1 Sr1 Se1 79.89(14) . . ?
N2 Sr1 Se2 63.16(14) . . ?
O2 Sr1 Se2 82.62(15) . . ?
N1 Sr1 Se2 129.85(15) . . ?
O1 Sr1 Se2 87.00(14) . . ?
Se1 Sr1 Se2 166.47(3) . . ?
N2 Sr1 P2 25.89(15) . . ?
O2 Sr1 P2 120.04(16) . . ?
N1 Sr1 P2 115.66(16) . . ?
O1 Sr1 P2 96.75(14) . . ?
Se1 Sr1 P2 140.70(4) . . ?
Se2 Sr1 P2 37.50(4) . . ?
N2 Sr1 P1 111.98(15) . . ?
O2 Sr1 P1 99.58(15) . . ?
N1 Sr1 P1 26.05(15) . . ?
O1 Sr1 P1 117.03(14) . . ?
Se1 Sr1 P1 37.51(4) . . ?
Se2 Sr1 P1 155.89(4) . . ?
P2 Sr1 P1 132.70(5) . . ?
P1 Se1 Sr1 78.48(6) . . ?
P2 Se2 Sr1 77.17(6) . . ?
N1 P1 C9 111.4(4) . . ?
N1 P1 C15 112.6(4) . . ?
C9 P1 C15 103.1(4) . . ?
N1 P1 Se1 108.5(3) . . ?
C9 P1 Se1 110.5(3) . . ?
C15 P1 Se1 110.7(3) . . ?
N1 P1 Sr1 44.5(2) . . ?
C9 P1 Sr1 126.4(3) . . ?
C15 P1 Sr1 129.5(3) . . ?
Se1 P1 Sr1 64.00(5) . . ?
N2 P2 C29 113.3(4) . . ?
N2 P2 C35 113.6(4) . . ?
C29 P2 C35 101.7(4) . . ?
N2 P2 Se2 108.5(3) . . ?
C29 P2 Se2 108.0(3) . . ?
C35 P2 Se2 111.5(3) . . ?
N2 P2 Sr1 43.7(2) . . ?
C29 P2 Sr1 120.7(2) . . ?
C35 P2 Sr1 136.7(3) . . ?
Se2 P2 Sr1 65.33(5) . . ?
C44 O1 C41 109.3(7) . . ?
C44 O1 Sr1 123.0(6) . . ?
C41 O1 Sr1 126.9(5) . . ?
C48 O2 C45 108.1(8) . . ?
C48 O2 Sr1 120.9(6) . . ?
C45 O2 Sr1 129.7(6) . . ?
C1 N1 P1 119.1(5) . . ?
C1 N1 Sr1 131.4(5) . . ?
P1 N1 Sr1 109.5(3) . . ?
C21 N2 P2 118.9(5) . . ?
C21 N2 Sr1 130.3(5) . . ?
P2 N2 Sr1 110.4(3) . . ?
C3 C1 N1 109.3(7) . . ?
C3 C1 C2 112.8(7) . . ?
N1 C1 C2 110.2(7) . . ?
C3 C1 H1 108.1 . . ?
N1 C1 H1 108.1 . . ?
C2 C1 H1 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C3 C4 117.1(9) . . ?
C8 C3 C1 122.8(9) . . ?
C4 C3 C1 120.0(8) . . ?
C5 C4 C3 120.8(10) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.9(11) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 118.2(10) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 C8 122.3(11) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C3 C8 C7 120.8(11) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C14 118.6(8) . . ?
C10 C9 P1 118.2(7) . . ?
C14 C9 P1 123.2(7) . . ?
C9 C10 C11 121.8(10) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 117.9(10) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
C13 C12 C11 120.8(9) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.2(10) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 119.8(9) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C16 C15 C20 119.1(8) . . ?
C16 C15 P1 120.5(6) . . ?
C20 C15 P1 119.9(7) . . ?
C17 C16 C15 121.1(8) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.2(9) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.7(9) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.8(9) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 120.1(8) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
N2 C21 C23 111.7(7) . . ?
N2 C21 C22 108.3(7) . . ?
C23 C21 C22 109.7(7) . . ?
N2 C21 H21 109.0 . . ?
C23 C21 H21 109.0 . . ?
C22 C21 H21 109.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 117.0(9) . . ?
C24 C23 C21 122.1(9) . . ?
C28 C23 C21 120.8(9) . . ?
C23 C24 C25 123.7(11) . . ?
C23 C24 H24 118.1 . . ?
C25 C24 H24 118.1 . . ?
C26 C25 C24 118.0(11) . . ?
C26 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
C25 C26 C27 120.7(11) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 120.0(11) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.5(10) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C34 C29 C30 119.6(8) . . ?
C34 C29 P2 120.0(7) . . ?
C30 C29 P2 120.4(6) . . ?
C29 C30 C31 120.6(8) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 119.0(9) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 120.8(10) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C34 120.7(9) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 119.2(9) . . ?
C29 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C40 119.2(8) . . ?
C36 C35 P2 120.4(6) . . ?
C40 C35 P2 120.0(7) . . ?
C37 C36 C35 120.8(9) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 121.5(9) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C39 118.7(9) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C38 C39 C40 120.4(9) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 119.3(9) . . ?
C35 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
O1 C41 C42 104.3(7) . . ?
O1 C41 H41A 110.9 . . ?
C42 C41 H41A 110.9 . . ?
O1 C41 H41B 110.9 . . ?
C42 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
C43 C42 C41 105.3(9) . . ?
C43 C42 H42A 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C42 C43 C44 99.8(10) . . ?
C42 C43 H43A 111.8 . . ?
C44 C43 H43A 111.8 . . ?
C42 C43 H43B 111.8 . . ?
C44 C43 H43B 111.8 . . ?
H43A C43 H43B 109.5 . . ?
O1 C44 C43 106.3(9) . . ?
O1 C44 H44A 110.5 . . ?
C43 C44 H44A 110.5 . . ?
O1 C44 H44B 110.5 . . ?
C43 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
O2 C45 C46 107.4(9) . . ?
O2 C45 H45A 110.2 . . ?
C46 C45 H45A 110.2 . . ?
O2 C45 H45B 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
C45 C46 C47 103.0(9) . . ?
C45 C46 H46A 111.2 . . ?
C47 C46 H46A 111.2 . . ?
C45 C46 H46B 111.2 . . ?
C47 C46 H46B 111.2 . . ?
H46A C46 H46B 109.1 . . ?
C46 C47 C48 103.5(9) . . ?
C46 C47 H47A 111.1 . . ?
C48 C47 H47A 111.1 . . ?
C46 C47 H47B 111.1 . . ?
C48 C47 H47B 111.1 . . ?
H47A C47 H47B 109.0 . . ?
O2 C48 C47 103.8(9) . . ?
O2 C48 H48A 111.0 . . ?
C47 C48 H48A 111.0 . . ?
O2 C48 H48B 111.0 . . ?
C47 C48 H48B 111.0 . . ?
H48A C48 H48B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Sr1 Se1 P1 -93.82(18) . . . . ?
O2 Sr1 Se1 P1 95.60(17) . . . . ?
N1 Sr1 Se1 P1 -0.63(19) . . . . ?
O1 Sr1 Se1 P1 172.08(16) . . . . ?
Se2 Sr1 Se1 P1 -173.56(14) . . . . ?
P2 Sr1 Se1 P1 -99.61(9) . . . . ?
N2 Sr1 Se2 P2 4.68(19) . . . . ?
O2 Sr1 Se2 P2 -176.34(17) . . . . ?
N1 Sr1 Se2 P2 -80.7(2) . . . . ?
O1 Sr1 Se2 P2 105.17(15) . . . . ?
Se1 Sr1 Se2 P2 91.01(15) . . . . ?
P1 Sr1 Se2 P2 -79.36(12) . . . . ?
Sr1 Se1 P1 N1 0.9(3) . . . . ?
Sr1 Se1 P1 C9 -121.5(3) . . . . ?
Sr1 Se1 P1 C15 124.9(3) . . . . ?
N2 Sr1 P1 N1 -75.5(4) . . . . ?
O2 Sr1 P1 N1 90.9(4) . . . . ?
O1 Sr1 P1 N1 172.5(4) . . . . ?
Se1 Sr1 P1 N1 -178.7(4) . . . . ?
Se2 Sr1 P1 N1 -2.4(4) . . . . ?
P2 Sr1 P1 N1 -56.9(4) . . . . ?
N2 Sr1 P1 C9 -159.6(4) . . . . ?
O2 Sr1 P1 C9 6.9(4) . . . . ?
N1 Sr1 P1 C9 -84.1(5) . . . . ?
O1 Sr1 P1 C9 88.5(4) . . . . ?
Se1 Sr1 P1 C9 97.2(3) . . . . ?
Se2 Sr1 P1 C9 -86.5(4) . . . . ?
P2 Sr1 P1 C9 -141.0(3) . . . . ?
N2 Sr1 P1 C15 7.0(4) . . . . ?
O2 Sr1 P1 C15 173.5(4) . . . . ?
N1 Sr1 P1 C15 82.5(5) . . . . ?
O1 Sr1 P1 C15 -105.0(4) . . . . ?
Se1 Sr1 P1 C15 -96.2(4) . . . . ?
Se2 Sr1 P1 C15 80.1(4) . . . . ?
P2 Sr1 P1 C15 25.6(4) . . . . ?
N2 Sr1 P1 Se1 103.18(18) . . . . ?
O2 Sr1 P1 Se1 -90.34(17) . . . . ?
N1 Sr1 P1 Se1 178.7(4) . . . . ?
O1 Sr1 P1 Se1 -8.76(17) . . . . ?
Se2 Sr1 P1 Se1 176.32(8) . . . . ?
P2 Sr1 P1 Se1 121.81(7) . . . . ?
Sr1 Se2 P2 N2 -7.0(3) . . . . ?
Sr1 Se2 P2 C29 116.2(3) . . . . ?
Sr1 Se2 P2 C35 -132.8(3) . . . . ?
O2 Sr1 P2 N2 174.6(4) . . . . ?
N1 Sr1 P2 N2 -66.8(4) . . . . ?
O1 Sr1 P2 N2 94.3(4) . . . . ?
Se1 Sr1 P2 N2 12.1(4) . . . . ?
Se2 Sr1 P2 N2 170.4(4) . . . . ?
P1 Sr1 P2 N2 -42.7(4) . . . . ?
N2 Sr1 P2 C29 92.5(5) . . . . ?
O2 Sr1 P2 C29 -92.9(4) . . . . ?
N1 Sr1 P2 C29 25.7(4) . . . . ?
O1 Sr1 P2 C29 -173.1(4) . . . . ?
Se1 Sr1 P2 C29 104.6(3) . . . . ?
Se2 Sr1 P2 C29 -97.1(3) . . . . ?
P1 Sr1 P2 C29 49.8(3) . . . . ?
N2 Sr1 P2 C35 -74.6(5) . . . . ?
O2 Sr1 P2 C35 100.0(4) . . . . ?
N1 Sr1 P2 C35 -141.4(4) . . . . ?
O1 Sr1 P2 C35 19.8(4) . . . . ?
Se1 Sr1 P2 C35 -62.5(4) . . . . ?
Se2 Sr1 P2 C35 95.8(4) . . . . ?
P1 Sr1 P2 C35 -117.3(4) . . . . ?
N2 Sr1 P2 Se2 -170.4(4) . . . . ?
O2 Sr1 P2 Se2 4.2(2) . . . . ?
N1 Sr1 P2 Se2 122.79(18) . . . . ?
O1 Sr1 P2 Se2 -76.07(16) . . . . ?
Se1 Sr1 P2 Se2 -158.33(5) . . . . ?
P1 Sr1 P2 Se2 146.88(7) . . . . ?
N2 Sr1 O1 C44 -144.3(11) . . . . ?
O2 Sr1 O1 C44 70.2(11) . . . . ?
N1 Sr1 O1 C44 -19.2(12) . . . . ?
Se1 Sr1 O1 C44 -30.0(11) . . . . ?
Se2 Sr1 O1 C44 153.3(11) . . . . ?
P2 Sr1 O1 C44 -170.4(11) . . . . ?
P1 Sr1 O1 C44 -24.6(11) . . . . ?
N2 Sr1 O1 C41 46.8(7) . . . . ?
O2 Sr1 O1 C41 -98.6(7) . . . . ?
N1 Sr1 O1 C41 171.9(7) . . . . ?
Se1 Sr1 O1 C41 161.1(7) . . . . ?
Se2 Sr1 O1 C41 -15.6(7) . . . . ?
P2 Sr1 O1 C41 20.7(7) . . . . ?
P1 Sr1 O1 C41 166.5(7) . . . . ?
N2 Sr1 O2 C48 124.7(7) . . . . ?
N1 Sr1 O2 C48 -6.2(8) . . . . ?
O1 Sr1 O2 C48 -148.4(7) . . . . ?
Se1 Sr1 O2 C48 -70.5(7) . . . . ?
Se2 Sr1 O2 C48 123.1(7) . . . . ?
P2 Sr1 O2 C48 120.5(7) . . . . ?
P1 Sr1 O2 C48 -32.6(7) . . . . ?
N2 Sr1 O2 C45 -41.0(10) . . . . ?
N1 Sr1 O2 C45 -172.0(9) . . . . ?
O1 Sr1 O2 C45 45.8(9) . . . . ?
Se1 Sr1 O2 C45 123.7(9) . . . . ?
Se2 Sr1 O2 C45 -42.6(9) . . . . ?
P2 Sr1 O2 C45 -45.2(9) . . . . ?
P1 Sr1 O2 C45 161.7(9) . . . . ?
C9 P1 N1 C1 -58.2(7) . . . . ?
C15 P1 N1 C1 57.1(7) . . . . ?
Se1 P1 N1 C1 179.9(5) . . . . ?
Sr1 P1 N1 C1 -178.8(8) . . . . ?
C9 P1 N1 Sr1 120.7(4) . . . . ?
C15 P1 N1 Sr1 -124.1(4) . . . . ?
Se1 P1 N1 Sr1 -1.2(4) . . . . ?
N2 Sr1 N1 C1 -68.8(7) . . . . ?
O2 Sr1 N1 C1 85.2(7) . . . . ?
O1 Sr1 N1 C1 167.6(6) . . . . ?
Se1 Sr1 N1 C1 179.5(7) . . . . ?
Se2 Sr1 N1 C1 -2.6(8) . . . . ?
P2 Sr1 N1 C1 -44.4(7) . . . . ?
P1 Sr1 N1 C1 178.6(10) . . . . ?
N2 Sr1 N1 P1 112.5(4) . . . . ?
O2 Sr1 N1 P1 -93.4(4) . . . . ?
O1 Sr1 N1 P1 -11.0(6) . . . . ?
Se1 Sr1 N1 P1 0.9(3) . . . . ?
Se2 Sr1 N1 P1 178.7(2) . . . . ?
P2 Sr1 N1 P1 136.9(3) . . . . ?
C29 P2 N2 C21 75.9(7) . . . . ?
C35 P2 N2 C21 -39.5(7) . . . . ?
Se2 P2 N2 C21 -164.2(5) . . . . ?
Sr1 P2 N2 C21 -173.4(8) . . . . ?
C29 P2 N2 Sr1 -110.7(4) . . . . ?
C35 P2 N2 Sr1 133.8(4) . . . . ?
Se2 P2 N2 Sr1 9.2(4) . . . . ?
O2 Sr1 N2 C21 164.0(6) . . . . ?
N1 Sr1 N2 C21 -66.1(7) . . . . ?
O1 Sr1 N2 C21 83.3(7) . . . . ?
Se1 Sr1 N2 C21 0.8(7) . . . . ?
Se2 Sr1 N2 C21 165.8(7) . . . . ?
P2 Sr1 N2 C21 172.4(9) . . . . ?
P1 Sr1 N2 C21 -40.2(7) . . . . ?
O2 Sr1 N2 P2 -8.3(6) . . . . ?
N1 Sr1 N2 P2 121.5(3) . . . . ?
O1 Sr1 N2 P2 -89.1(4) . . . . ?
Se1 Sr1 N2 P2 -171.6(3) . . . . ?
Se2 Sr1 N2 P2 -6.5(3) . . . . ?
P1 Sr1 N2 P2 147.5(3) . . . . ?
P1 N1 C1 C3 138.7(7) . . . . ?
Sr1 N1 C1 C3 -39.9(10) . . . . ?
P1 N1 C1 C2 -96.8(8) . . . . ?
Sr1 N1 C1 C2 84.6(8) . . . . ?
N1 C1 C3 C8 -116.0(9) . . . . ?
C2 C1 C3 C8 121.1(9) . . . . ?
N1 C1 C3 C4 60.7(10) . . . . ?
C2 C1 C3 C4 -62.2(10) . . . . ?
C8 C3 C4 C5 -1.0(13) . . . . ?
C1 C3 C4 C5 -177.8(8) . . . . ?
C3 C4 C5 C6 1.4(15) . . . . ?
C4 C5 C6 C7 -1.1(17) . . . . ?
C5 C6 C7 C8 0.5(17) . . . . ?
C4 C3 C8 C7 0.3(14) . . . . ?
C1 C3 C8 C7 177.1(9) . . . . ?
C6 C7 C8 C3 -0.1(17) . . . . ?
N1 P1 C9 C10 -20.6(8) . . . . ?
C15 P1 C9 C10 -141.6(7) . . . . ?
Se1 P1 C9 C10 100.1(7) . . . . ?
Sr1 P1 C9 C10 27.8(8) . . . . ?
N1 P1 C9 C14 161.3(7) . . . . ?
C15 P1 C9 C14 40.3(8) . . . . ?
Se1 P1 C9 C14 -78.0(8) . . . . ?
Sr1 P1 C9 C14 -150.3(6) . . . . ?
C14 C9 C10 C11 -0.3(14) . . . . ?
P1 C9 C10 C11 -178.4(8) . . . . ?
C9 C10 C11 C12 -1.0(15) . . . . ?
C10 C11 C12 C13 0.9(16) . . . . ?
C11 C12 C13 C14 0.5(17) . . . . ?
C12 C13 C14 C9 -1.8(15) . . . . ?
C10 C9 C14 C13 1.7(14) . . . . ?
P1 C9 C14 C13 179.7(7) . . . . ?
N1 P1 C15 C16 92.0(8) . . . . ?
C9 P1 C15 C16 -147.8(7) . . . . ?
Se1 P1 C15 C16 -29.6(8) . . . . ?
Sr1 P1 C15 C16 43.3(9) . . . . ?
N1 P1 C15 C20 -80.0(8) . . . . ?
C9 P1 C15 C20 40.1(8) . . . . ?
Se1 P1 C15 C20 158.4(6) . . . . ?
Sr1 P1 C15 C20 -128.8(6) . . . . ?
C20 C15 C16 C17 0.0(13) . . . . ?
P1 C15 C16 C17 -172.2(7) . . . . ?
C15 C16 C17 C18 2.0(14) . . . . ?
C16 C17 C18 C19 -2.7(16) . . . . ?
C17 C18 C19 C20 1.5(16) . . . . ?
C18 C19 C20 C15 0.5(15) . . . . ?
C16 C15 C20 C19 -1.2(14) . . . . ?
P1 C15 C20 C19 171.0(7) . . . . ?
P2 N2 C21 C23 85.5(8) . . . . ?
Sr1 N2 C21 C23 -86.3(8) . . . . ?
P2 N2 C21 C22 -153.5(7) . . . . ?
Sr1 N2 C21 C22 34.6(10) . . . . ?
N2 C21 C23 C24 -131.9(9) . . . . ?
C22 C21 C23 C24 108.0(10) . . . . ?
N2 C21 C23 C28 47.9(11) . . . . ?
C22 C21 C23 C28 -72.2(11) . . . . ?
C28 C23 C24 C25 -0.9(16) . . . . ?
C21 C23 C24 C25 178.9(10) . . . . ?
C23 C24 C25 C26 -0.9(18) . . . . ?
C24 C25 C26 C27 2.0(18) . . . . ?
C25 C26 C27 C28 -1.2(19) . . . . ?
C26 C27 C28 C23 -0.7(18) . . . . ?
C24 C23 C28 C27 1.7(15) . . . . ?
C21 C23 C28 C27 -178.1(10) . . . . ?
N2 P2 C29 C34 6.1(9) . . . . ?
C35 P2 C29 C34 128.4(8) . . . . ?
Se2 P2 C29 C34 -114.1(7) . . . . ?
Sr1 P2 C29 C34 -42.6(8) . . . . ?
N2 P2 C29 C30 -175.5(6) . . . . ?
C35 P2 C29 C30 -53.2(8) . . . . ?
Se2 P2 C29 C30 64.3(7) . . . . ?
Sr1 P2 C29 C30 135.8(6) . . . . ?
C34 C29 C30 C31 1.3(13) . . . . ?
P2 C29 C30 C31 -177.2(7) . . . . ?
C29 C30 C31 C32 0.2(14) . . . . ?
C30 C31 C32 C33 -0.9(16) . . . . ?
C31 C32 C33 C34 0.1(17) . . . . ?
C30 C29 C34 C33 -2.0(14) . . . . ?
P2 C29 C34 C33 176.5(7) . . . . ?
C32 C33 C34 C29 1.3(15) . . . . ?
N2 P2 C35 C36 88.8(8) . . . . ?
C29 P2 C35 C36 -33.3(8) . . . . ?
Se2 P2 C35 C36 -148.2(6) . . . . ?
Sr1 P2 C35 C36 135.4(6) . . . . ?
N2 P2 C35 C40 -84.4(8) . . . . ?
C29 P2 C35 C40 153.5(8) . . . . ?
Se2 P2 C35 C40 38.5(8) . . . . ?
Sr1 P2 C35 C40 -37.8(9) . . . . ?
C40 C35 C36 C37 -0.7(14) . . . . ?
P2 C35 C36 C37 -173.9(8) . . . . ?
C35 C36 C37 C38 0.7(15) . . . . ?
C36 C37 C38 C39 0.2(16) . . . . ?
C37 C38 C39 C40 -1.2(16) . . . . ?
C36 C35 C40 C39 -0.3(14) . . . . ?
P2 C35 C40 C39 173.0(8) . . . . ?
C38 C39 C40 C35 1.2(16) . . . . ?
C44 O1 C41 C42 11.1(13) . . . . ?
Sr1 O1 C41 C42 -178.8(7) . . . . ?
O1 C41 C42 C43 -32.3(13) . . . . ?
C41 C42 C43 C44 38.3(15) . . . . ?
C41 O1 C44 C43 12.8(17) . . . . ?
Sr1 O1 C44 C43 -157.7(9) . . . . ?
C42 C43 C44 O1 -31.8(17) . . . . ?
C48 O2 C45 C46 -4.4(13) . . . . ?
Sr1 O2 C45 C46 162.8(7) . . . . ?
O2 C45 C46 C47 -18.9(13) . . . . ?
C45 C46 C47 C48 34.2(13) . . . . ?
C45 O2 C48 C47 25.9(12) . . . . ?
Sr1 O2 C48 C47 -142.6(8) . . . . ?
C46 C47 C48 O2 -37.4(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        70.58
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.680
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.132
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5b_s_isomer
_database_code_depnum_ccdc_archive 'CCDC 1053405'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H53 N2 O2 P2 Se2 Sr'
_chemical_formula_sum            'C48 H53 N2 O2 P2 Se2 Sr'
_chemical_formula_weight         997.40
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.4934(6)
_cell_length_b                   14.6187(7)
_cell_length_c                   13.9134(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.041(5)
_cell_angle_gamma                90
_cell_volume                     2302.25(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4226
_cell_measurement_theta_min      3.0221
_cell_measurement_theta_max      70.6012

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1014
_exptl_absorpt_coefficient_mu    4.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11230
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         70.63
_reflns_number_total             6302
_reflns_number_gt                5723
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0522P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         6302
_refine_ls_number_parameters     517
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.79635(4) 0.85333(4) 0.70301(4) 0.02886(13) Uani 1 1 d . . .
Se1 Se 0.96103(5) 0.74389(5) 0.61651(6) 0.03735(18) Uani 1 1 d . . .
Se2 Se 0.62574(6) 0.99326(5) 0.74354(5) 0.03547(17) Uani 1 1 d . . .
P1 P 0.79025(13) 0.68243(12) 0.52956(12) 0.0297(4) Uani 1 1 d . . .
P2 P 0.64117(13) 0.88680(12) 0.85486(11) 0.0293(3) Uani 1 1 d . . .
O1 O 0.8051(4) 0.9886(3) 0.5870(3) 0.0387(10) Uani 1 1 d . . .
C29 C 0.4944(5) 0.8445(5) 0.8352(5) 0.0322(14) Uani 1 1 d . . .
O2 O 0.9912(4) 0.9285(4) 0.8226(4) 0.0441(12) Uani 1 1 d . . .
C21 C 0.7484(5) 0.7245(5) 0.9137(5) 0.0343(15) Uani 1 1 d . . .
H8 H 0.7341 0.7402 0.9758 0.041 Uiso 1 1 calc R . .
C17 C 0.6490(6) 0.5985(6) 0.2199(5) 0.0452(18) Uani 1 1 d . . .
H9 H 0.6031 0.5500 0.1806 0.054 Uiso 1 1 calc R . .
N1 N 0.6938(4) 0.7378(4) 0.5533(4) 0.0316(12) Uani 1 1 d . . .
C48 C 1.0856(7) 0.9605(7) 0.7978(6) 0.061(2) Uani 1 1 d . . .
H14A H 1.0651 1.0192 0.7620 0.074 Uiso 1 1 calc R . .
H14B H 1.1000 0.9174 0.7517 0.074 Uiso 1 1 calc R . .
C1 C 0.5664(5) 0.7272(5) 0.4837(5) 0.0317(14) Uani 1 1 d . . .
H15 H 0.5517 0.6634 0.4601 0.038 Uiso 1 1 calc R . .
C4 C 0.4614(6) 0.7553(6) 0.2862(5) 0.0450(18) Uani 1 1 d . . .
H17 H 0.4393 0.6940 0.2776 0.054 Uiso 1 1 calc R . .
N2 N 0.7244(4) 0.8077(4) 0.8440(4) 0.0294(11) Uani 1 1 d . . .
C19 C 0.7473(7) 0.7397(6) 0.2259(6) 0.0504(19) Uani 1 1 d . . .
H20 H 0.7671 0.7867 0.1914 0.060 Uiso 1 1 calc R . .
C15 C 0.7545(5) 0.6747(5) 0.3882(5) 0.0320(14) Uani 1 1 d . . .
C44 C 0.8432(7) 0.9870(5) 0.5032(6) 0.0475(18) Uani 1 1 d . . .
H23 H 0.8716 0.9369 0.4798 0.057 Uiso 1 1 calc R . .
C26 C 1.1175(7) 0.6591(6) 1.0192(8) 0.061(2) Uani 1 1 d . . .
H25 H 1.1974 0.6462 1.0419 0.073 Uiso 1 1 calc R . .
C6 C 0.4598(7) 0.9017(7) 0.2076(7) 0.061(2) Uani 1 1 d . . .
H27 H 0.4387 0.9390 0.1483 0.073 Uiso 1 1 calc R . .
C45 C 1.0335(6) 0.9251(6) 0.9368(6) 0.0502(19) Uani 1 1 d . . .
H28A H 0.9993 0.8738 0.9582 0.060 Uiso 1 1 calc R . .
H28B H 1.0150 0.9812 0.9638 0.060 Uiso 1 1 calc R . .
C47 C 1.1934(6) 0.9697(7) 0.9006(6) 0.057(2) Uani 1 1 d . . .
H29A H 1.2629 0.9463 0.8944 0.068 Uiso 1 1 calc R . .
H29B H 1.2071 1.0331 0.9234 0.068 Uiso 1 1 calc R . .
C20 C 0.7849(6) 0.7419(6) 0.3368(6) 0.0442(17) Uani 1 1 d . . .
H32 H 0.8315 0.7903 0.3756 0.053 Uiso 1 1 calc R . .
C2 C 0.4949(5) 0.7485(6) 0.5471(5) 0.0438(17) Uani 1 1 d . . .
H33A H 0.5099 0.8103 0.5725 0.066 Uiso 1 1 calc R . .
H33B H 0.5177 0.7074 0.6063 0.066 Uiso 1 1 calc R . .
H33C H 0.4123 0.7411 0.5023 0.066 Uiso 1 1 calc R . .
C43 C 0.8277(9) 1.0834(6) 0.4612(7) 0.062(2) Uani 1 1 d . . .
H34A H 0.8827 1.0968 0.4305 0.074 Uiso 1 1 calc R . .
H34B H 0.7477 1.0936 0.4081 0.074 Uiso 1 1 calc R . .
C16 C 0.6848(5) 0.6014(5) 0.3283(5) 0.0359(15) Uani 1 1 d . . .
H36 H 0.6629 0.5548 0.3619 0.043 Uiso 1 1 calc R . .
C22 C 0.6648(6) 0.6463(5) 0.8538(6) 0.0439(17) Uani 1 1 d . . .
H45A H 0.6780 0.6300 0.7928 0.066 Uiso 1 1 calc R . .
H45B H 0.5844 0.6657 0.8314 0.066 Uiso 1 1 calc R . .
H45C H 0.6798 0.5942 0.8996 0.066 Uiso 1 1 calc R . .
C7 C 0.5233(7) 0.9371(7) 0.3067(7) 0.067(3) Uani 1 1 d . . .
H46 H 0.5446 0.9986 0.3146 0.081 Uiso 1 1 calc R . .
C38 C 0.8014(7) 1.0020(7) 1.1951(5) 0.057(2) Uani 1 1 d . . .
H47 H 0.8348 1.0249 1.2640 0.069 Uiso 1 1 calc R . .
C23 C 0.8761(6) 0.6984(5) 0.9510(5) 0.0357(15) Uani 1 1 d . . .
C18 C 0.6810(7) 0.6669(6) 0.1698(6) 0.0490(19) Uani 1 1 d . . .
H56 H 0.6573 0.6639 0.0969 0.059 Uiso 1 1 calc R . .
C3 C 0.5260(5) 0.7886(5) 0.3858(5) 0.0338(14) Uani 1 1 d . . .
C8 C 0.5561(6) 0.8810(6) 0.3964(6) 0.056(2) Uani 1 1 d . . .
H60 H 0.5984 0.9057 0.4636 0.068 Uiso 1 1 calc R . .
C39 C 0.8714(7) 0.9551(6) 1.1573(5) 0.050(2) Uani 1 1 d . . .
H63 H 0.9515 0.9467 1.1996 0.060 Uiso 1 1 calc R . .
C40 C 0.8195(6) 0.9205(5) 1.0537(5) 0.0402(16) Uani 1 1 d . . .
H64 H 0.8657 0.8884 1.0275 0.048 Uiso 1 1 calc R . .
C35 C 0.7000(5) 0.9333(5) 0.9895(5) 0.0312(14) Uani 1 1 d . . .
C25 C 1.0402(7) 0.6556(6) 0.9110(8) 0.057(2) Uani 1 1 d . . .
H76 H 1.0683 0.6400 0.8610 0.069 Uiso 1 1 calc R . .
C24 C 0.9215(6) 0.6755(5) 0.8793(6) 0.0417(17) Uani 1 1 d . . .
H78 H 0.8708 0.6733 0.8075 0.050 Uiso 1 1 calc R . .
C27 C 1.0736(7) 0.6817(6) 1.0898(7) 0.059(2) Uani 1 1 d . . .
H83 H 1.1243 0.6830 1.1616 0.071 Uiso 1 1 calc R . .
C30 C 0.4008(5) 0.8459(5) 0.7340(5) 0.0354(14) Uani 1 1 d . . .
H3 H 0.4099 0.8751 0.6786 0.042 Uiso 1 1 calc R . .
C33 C 0.3732(6) 0.7557(6) 0.8974(6) 0.0454(17) Uani 1 1 d . . .
H4 H 0.3637 0.7256 0.9522 0.054 Uiso 1 1 calc R . .
C14 C 0.8736(6) 0.5013(5) 0.5469(5) 0.0386(15) Uani 1 1 d . . .
H1 H 0.9155 0.5218 0.5095 0.046 Uiso 1 1 calc R . .
C10 C 0.7369(6) 0.5295(5) 0.6224(5) 0.0375(15) Uani 1 1 d . . .
H5 H 0.6852 0.5682 0.6350 0.045 Uiso 1 1 calc R . .
C9 C 0.8000(5) 0.5623(5) 0.5682(4) 0.0308(14) Uani 1 1 d . . .
C13 C 0.8854(6) 0.4110(5) 0.5806(5) 0.0446(18) Uani 1 1 d . . .
H7 H 0.9343 0.3709 0.5657 0.054 Uiso 1 1 calc R . .
C31 C 0.2956(6) 0.8045(6) 0.7163(6) 0.0449(18) Uani 1 1 d . . .
H10 H 0.2326 0.8081 0.6496 0.054 Uiso 1 1 calc R . .
C12 C 0.8236(7) 0.3822(6) 0.6360(6) 0.0495(19) Uani 1 1 d . . .
H11 H 0.8319 0.3219 0.6593 0.059 Uiso 1 1 calc R . .
C11 C 0.7497(7) 0.4392(6) 0.6586(6) 0.051(2) Uani 1 1 d . . .
H12 H 0.7092 0.4182 0.6970 0.062 Uiso 1 1 calc R . .
C34 C 0.4791(6) 0.7990(5) 0.9167(5) 0.0370(16) Uani 1 1 d . . .
H13 H 0.5403 0.7978 0.9845 0.044 Uiso 1 1 calc R . .
C36 C 0.6311(6) 0.9818(5) 1.0297(5) 0.0412(16) Uani 1 1 d . . .
H16 H 0.5511 0.9912 0.9877 0.049 Uiso 1 1 calc R . .
C32 C 0.2824(6) 0.7569(6) 0.7976(6) 0.0492(19) Uani 1 1 d . . .
H18 H 0.2123 0.7262 0.7841 0.059 Uiso 1 1 calc R . .
C28 C 0.9543(6) 0.7033(6) 1.0580(6) 0.0485(18) Uani 1 1 d . . .
H19 H 0.9273 0.7209 1.1081 0.058 Uiso 1 1 calc R . .
C46 C 1.1645(7) 0.9136(7) 0.9754(7) 0.067(3) Uani 1 1 d . . .
H1AA H 1.2060 0.9357 1.0476 0.080 Uiso 1 1 calc R . .
H1AB H 1.1849 0.8499 0.9728 0.080 Uiso 1 1 calc R . .
C37 C 0.6827(7) 1.0156(6) 1.1326(6) 0.054(2) Uani 1 1 d . . .
H1B H 0.6370 1.0476 1.1595 0.065 Uiso 1 1 calc R . .
C42 C 0.8528(11) 1.1383(6) 0.5552(8) 0.082(3) Uani 1 1 d . . .
H1CA H 0.8197 1.1993 0.5368 0.099 Uiso 1 1 calc R . .
H1CB H 0.9370 1.1428 0.5989 0.099 Uiso 1 1 calc R . .
C41 C 0.7908(12) 1.0833(6) 0.6105(9) 0.097(4) Uani 1 1 d . . .
H1DA H 0.8274 1.0941 0.6864 0.117 Uiso 1 1 calc R . .
H1DB H 0.7078 1.0994 0.5829 0.117 Uiso 1 1 calc R . .
C5 C 0.4274(7) 0.8119(7) 0.1956(6) 0.054(2) Uani 1 1 d . . .
H1E H 0.3832 0.7881 0.1283 0.064 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O2 2.544(4) . ?
Sr1 N1 2.564(5) . ?
Sr1 N2 2.569(5) . ?
Sr1 O1 2.585(5) . ?
Sr1 Se2 3.1722(9) . ?
Sr1 Se1 3.2151(8) . ?
Sr1 P1 3.4520(17) . ?
Sr1 P2 3.4539(15) . ?
Se1 P1 2.1537(17) . ?
Se2 P2 2.1459(18) . ?
P1 N1 1.597(5) . ?
P1 C9 1.825(7) . ?
P1 C15 1.826(6) . ?
P2 N2 1.604(5) . ?
P2 C35 1.829(6) . ?
P2 C29 1.843(6) . ?
O1 C44 1.433(7) . ?
O1 C41 1.450(10) . ?
C29 C34 1.395(9) . ?
C29 C30 1.399(8) . ?
O2 C48 1.439(9) . ?
O2 C45 1.449(8) . ?
C21 C23 1.503(9) . ?
C21 N2 1.504(8) . ?
C21 C22 1.535(10) . ?
C21 H8 0.9800 . ?
C17 C18 1.371(11) . ?
C17 C16 1.381(9) . ?
C17 H9 0.9300 . ?
N1 C1 1.480(7) . ?
C48 C47 1.499(10) . ?
C48 H14A 0.9700 . ?
C48 H14B 0.9700 . ?
C1 C3 1.528(9) . ?
C1 C2 1.529(8) . ?
C1 H15 0.9800 . ?
C4 C3 1.364(9) . ?
C4 C5 1.414(11) . ?
C4 H17 0.9300 . ?
C19 C18 1.371(11) . ?
C19 C20 1.411(9) . ?
C19 H20 0.9300 . ?
C15 C20 1.361(10) . ?
C15 C16 1.410(9) . ?
C44 C43 1.507(11) . ?
C44 H23 0.9300 . ?
C26 C27 1.353(12) . ?
C26 C25 1.404(12) . ?
C26 H25 0.9300 . ?
C6 C5 1.362(12) . ?
C6 C7 1.368(12) . ?
C6 H27 0.9300 . ?
C45 C46 1.499(11) . ?
C45 H28A 0.9700 . ?
C45 H28B 0.9700 . ?
C47 C46 1.486(11) . ?
C47 H29A 0.9700 . ?
C47 H29B 0.9700 . ?
C20 H32 0.9300 . ?
C2 H33A 0.9600 . ?
C2 H33B 0.9600 . ?
C2 H33C 0.9600 . ?
C43 C42 1.452(12) . ?
C43 H34A 0.9700 . ?
C43 H34B 0.9700 . ?
C16 H36 0.9300 . ?
C22 H45A 0.9600 . ?
C22 H45B 0.9600 . ?
C22 H45C 0.9600 . ?
C7 C8 1.402(11) . ?
C7 H46 0.9300 . ?
C38 C37 1.379(11) . ?
C38 C39 1.380(11) . ?
C38 H47 0.9300 . ?
C23 C24 1.381(9) . ?
C23 C28 1.395(9) . ?
C18 H56 0.9300 . ?
C3 C8 1.394(11) . ?
C8 H60 0.9300 . ?
C39 C40 1.401(9) . ?
C39 H63 0.9300 . ?
C40 C35 1.390(9) . ?
C40 H64 0.9300 . ?
C35 C36 1.401(9) . ?
C25 C24 1.387(10) . ?
C25 H76 0.9300 . ?
C24 H78 0.9300 . ?
C27 C28 1.400(11) . ?
C27 H83 0.9300 . ?
C30 C31 1.371(9) . ?
C30 H3 0.9300 . ?
C33 C32 1.371(10) . ?
C33 C34 1.387(9) . ?
C33 H4 0.9300 . ?
C14 C13 1.388(10) . ?
C14 C9 1.400(9) . ?
C14 H1 0.9300 . ?
C10 C9 1.387(9) . ?
C10 C11 1.397(10) . ?
C10 H5 0.9300 . ?
C13 C12 1.369(10) . ?
C13 H7 0.9300 . ?
C31 C32 1.396(10) . ?
C31 H10 0.9300 . ?
C12 C11 1.375(11) . ?
C12 H11 0.9300 . ?
C11 H12 0.9300 . ?
C34 H13 0.9300 . ?
C36 C37 1.389(9) . ?
C36 H16 0.9300 . ?
C32 H18 0.9300 . ?
C28 H19 0.9300 . ?
C46 H1AA 0.9700 . ?
C46 H1AB 0.9700 . ?
C37 H1B 0.9300 . ?
C42 C41 1.531(12) . ?
C42 H1CA 0.9700 . ?
C42 H1CB 0.9700 . ?
C41 H1DA 0.9700 . ?
C41 H1DB 0.9700 . ?
C5 H1E 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sr1 N1 145.72(16) . . ?
O2 Sr1 N2 99.23(16) . . ?
N1 Sr1 N2 103.50(16) . . ?
O2 Sr1 O1 78.24(15) . . ?
N1 Sr1 O1 97.77(16) . . ?
N2 Sr1 O1 142.86(15) . . ?
O2 Sr1 Se2 97.73(12) . . ?
N1 Sr1 Se2 115.27(11) . . ?
N2 Sr1 Se2 63.44(11) . . ?
O1 Sr1 Se2 80.04(10) . . ?
O2 Sr1 Se1 82.68(11) . . ?
N1 Sr1 Se1 63.06(11) . . ?
N2 Sr1 Se1 130.03(12) . . ?
O1 Sr1 Se1 86.78(10) . . ?
Se2 Sr1 Se1 166.41(3) . . ?
O2 Sr1 P1 120.09(12) . . ?
N1 Sr1 P1 25.80(11) . . ?
N2 Sr1 P1 115.77(12) . . ?
O1 Sr1 P1 96.39(10) . . ?
Se2 Sr1 P1 140.65(3) . . ?
Se1 Sr1 P1 37.48(3) . . ?
O2 Sr1 P2 99.71(11) . . ?
N1 Sr1 P2 111.93(11) . . ?
N2 Sr1 P2 25.95(12) . . ?
O1 Sr1 P2 117.19(11) . . ?
Se2 Sr1 P2 37.49(3) . . ?
Se1 Sr1 P2 155.96(4) . . ?
P1 Sr1 P2 132.70(4) . . ?
P1 Se1 Sr1 77.24(5) . . ?
P2 Se2 Sr1 78.39(5) . . ?
N1 P1 C9 112.8(3) . . ?
N1 P1 C15 113.1(3) . . ?
C9 P1 C15 102.3(3) . . ?
N1 P1 Se1 109.1(2) . . ?
C9 P1 Se1 108.0(2) . . ?
C15 P1 Se1 111.3(2) . . ?
N1 P1 Sr1 44.31(18) . . ?
C9 P1 Sr1 120.7(2) . . ?
C15 P1 Sr1 136.1(2) . . ?
Se1 P1 Sr1 65.28(4) . . ?
N2 P2 C35 111.7(3) . . ?
N2 P2 C29 112.8(3) . . ?
C35 P2 C29 102.7(3) . . ?
N2 P2 Se2 108.59(19) . . ?
C35 P2 Se2 110.1(2) . . ?
C29 P2 Se2 110.9(2) . . ?
N2 P2 Sr1 44.49(18) . . ?
C35 P2 Sr1 126.4(2) . . ?
C29 P2 Sr1 130.0(2) . . ?
Se2 P2 Sr1 64.12(4) . . ?
C44 O1 C41 108.4(6) . . ?
C44 O1 Sr1 127.7(4) . . ?
C41 O1 Sr1 123.1(4) . . ?
C34 C29 C30 118.7(6) . . ?
C34 C29 P2 120.6(5) . . ?
C30 C29 P2 120.0(5) . . ?
C48 O2 C45 108.6(5) . . ?
C48 O2 Sr1 129.7(4) . . ?
C45 O2 Sr1 120.4(4) . . ?
C23 C21 N2 108.7(5) . . ?
C23 C21 C22 112.1(6) . . ?
N2 C21 C22 110.3(5) . . ?
C23 C21 H8 108.5 . . ?
N2 C21 H8 108.5 . . ?
C22 C21 H8 108.5 . . ?
C18 C17 C16 120.2(7) . . ?
C18 C17 H9 119.9 . . ?
C16 C17 H9 119.9 . . ?
C1 N1 P1 120.6(4) . . ?
C1 N1 Sr1 129.0(4) . . ?
P1 N1 Sr1 109.9(2) . . ?
O2 C48 C47 107.3(6) . . ?
O2 C48 H14A 110.3 . . ?
C47 C48 H14A 110.3 . . ?
O2 C48 H14B 110.3 . . ?
C47 C48 H14B 110.3 . . ?
H14A C48 H14B 108.5 . . ?
N1 C1 C3 112.3(5) . . ?
N1 C1 C2 109.3(5) . . ?
C3 C1 C2 110.0(5) . . ?
N1 C1 H15 108.4 . . ?
C3 C1 H15 108.4 . . ?
C2 C1 H15 108.4 . . ?
C3 C4 C5 121.4(8) . . ?
C3 C4 H17 119.3 . . ?
C5 C4 H17 119.3 . . ?
C21 N2 P2 118.9(4) . . ?
C21 N2 Sr1 131.6(4) . . ?
P2 N2 Sr1 109.6(3) . . ?
C18 C19 C20 118.8(7) . . ?
C18 C19 H20 120.6 . . ?
C20 C19 H20 120.6 . . ?
C20 C15 C16 118.5(6) . . ?
C20 C15 P1 121.7(5) . . ?
C16 C15 P1 119.5(5) . . ?
O1 C44 C43 105.5(6) . . ?
O1 C44 H23 127.2 . . ?
C43 C44 H23 127.2 . . ?
C27 C26 C25 118.7(7) . . ?
C27 C26 H25 120.6 . . ?
C25 C26 H25 120.6 . . ?
C5 C6 C7 120.3(8) . . ?
C5 C6 H27 119.9 . . ?
C7 C6 H27 119.9 . . ?
O2 C45 C46 103.5(6) . . ?
O2 C45 H28A 111.1 . . ?
C46 C45 H28A 111.1 . . ?
O2 C45 H28B 111.1 . . ?
C46 C45 H28B 111.1 . . ?
H28A C45 H28B 109.0 . . ?
C46 C47 C48 103.4(7) . . ?
C46 C47 H29A 111.1 . . ?
C48 C47 H29A 111.1 . . ?
C46 C47 H29B 111.1 . . ?
C48 C47 H29B 111.1 . . ?
H29A C47 H29B 109.0 . . ?
C15 C20 C19 121.4(7) . . ?
C15 C20 H32 119.3 . . ?
C19 C20 H32 119.3 . . ?
C1 C2 H33A 109.5 . . ?
C1 C2 H33B 109.5 . . ?
H33A C2 H33B 109.5 . . ?
C1 C2 H33C 109.5 . . ?
H33A C2 H33C 109.5 . . ?
H33B C2 H33C 109.5 . . ?
C42 C43 C44 103.0(7) . . ?
C42 C43 H34A 111.2 . . ?
C44 C43 H34A 111.2 . . ?
C42 C43 H34B 111.2 . . ?
C44 C43 H34B 111.2 . . ?
H34A C43 H34B 109.1 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H36 119.9 . . ?
C15 C16 H36 119.9 . . ?
C21 C22 H45A 109.5 . . ?
C21 C22 H45B 109.5 . . ?
H45A C22 H45B 109.5 . . ?
C21 C22 H45C 109.5 . . ?
H45A C22 H45C 109.5 . . ?
H45B C22 H45C 109.5 . . ?
C6 C7 C8 120.1(9) . . ?
C6 C7 H46 119.9 . . ?
C8 C7 H46 119.9 . . ?
C37 C38 C39 121.1(7) . . ?
C37 C38 H47 119.4 . . ?
C39 C38 H47 119.4 . . ?
C24 C23 C28 117.8(7) . . ?
C24 C23 C21 120.8(6) . . ?
C28 C23 C21 121.1(6) . . ?
C17 C18 C19 120.8(7) . . ?
C17 C18 H56 119.6 . . ?
C19 C18 H56 119.6 . . ?
C4 C3 C8 118.1(7) . . ?
C4 C3 C1 121.8(6) . . ?
C8 C3 C1 120.1(6) . . ?
C3 C8 C7 120.6(8) . . ?
C3 C8 H60 119.7 . . ?
C7 C8 H60 119.7 . . ?
C38 C39 C40 118.7(7) . . ?
C38 C39 H63 120.7 . . ?
C40 C39 H63 120.7 . . ?
C35 C40 C39 121.1(7) . . ?
C35 C40 H64 119.5 . . ?
C39 C40 H64 119.5 . . ?
C40 C35 C36 119.0(6) . . ?
C40 C35 P2 117.7(5) . . ?
C36 C35 P2 123.3(5) . . ?
C24 C25 C26 119.4(8) . . ?
C24 C25 H76 120.3 . . ?
C26 C25 H76 120.3 . . ?
C23 C24 C25 122.1(7) . . ?
C23 C24 H78 119.0 . . ?
C25 C24 H78 119.0 . . ?
C26 C27 C28 122.0(8) . . ?
C26 C27 H83 119.0 . . ?
C28 C27 H83 119.0 . . ?
C31 C30 C29 120.3(6) . . ?
C31 C30 H3 119.9 . . ?
C29 C30 H3 119.9 . . ?
C32 C33 C34 120.1(7) . . ?
C32 C33 H4 119.9 . . ?
C34 C33 H4 119.9 . . ?
C13 C14 C9 121.3(7) . . ?
C13 C14 H1 119.3 . . ?
C9 C14 H1 119.3 . . ?
C9 C10 C11 121.2(7) . . ?
C9 C10 H5 119.4 . . ?
C11 C10 H5 119.4 . . ?
C10 C9 C14 118.0(7) . . ?
C10 C9 P1 120.7(5) . . ?
C14 C9 P1 121.2(5) . . ?
C12 C13 C14 118.5(7) . . ?
C12 C13 H7 120.7 . . ?
C14 C13 H7 120.7 . . ?
C30 C31 C32 120.4(6) . . ?
C30 C31 H10 119.8 . . ?
C32 C31 H10 119.8 . . ?
C13 C12 C11 122.4(8) . . ?
C13 C12 H11 118.8 . . ?
C11 C12 H11 118.8 . . ?
C12 C11 C10 118.4(7) . . ?
C12 C11 H12 120.8 . . ?
C10 C11 H12 120.8 . . ?
C33 C34 C29 120.5(6) . . ?
C33 C34 H13 119.7 . . ?
C29 C34 H13 119.7 . . ?
C37 C36 C35 119.8(7) . . ?
C37 C36 H16 120.1 . . ?
C35 C36 H16 120.1 . . ?
C33 C32 C31 119.8(7) . . ?
C33 C32 H18 120.1 . . ?
C31 C32 H18 120.1 . . ?
C23 C28 C27 119.8(8) . . ?
C23 C28 H19 120.1 . . ?
C27 C28 H19 120.1 . . ?
C47 C46 C45 103.9(7) . . ?
C47 C46 H1AA 111.0 . . ?
C45 C46 H1AA 111.0 . . ?
C47 C46 H1AB 111.0 . . ?
C45 C46 H1AB 111.0 . . ?
H1AA C46 H1AB 109.0 . . ?
C38 C37 C36 120.3(8) . . ?
C38 C37 H1B 119.8 . . ?
C36 C37 H1B 119.8 . . ?
C43 C42 C41 101.5(8) . . ?
C43 C42 H1CA 111.5 . . ?
C41 C42 H1CA 111.5 . . ?
C43 C42 H1CB 111.5 . . ?
C41 C42 H1CB 111.5 . . ?
H1CA C42 H1CB 109.3 . . ?
O1 C41 C42 104.5(7) . . ?
O1 C41 H1DA 110.8 . . ?
C42 C41 H1DA 110.8 . . ?
O1 C41 H1DB 110.8 . . ?
C42 C41 H1DB 110.8 . . ?
H1DA C41 H1DB 108.9 . . ?
C6 C5 C4 119.5(8) . . ?
C6 C5 H1E 120.2 . . ?
C4 C5 H1E 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Sr1 Se1 P1 176.59(13) . . . . ?
N1 Sr1 Se1 P1 -4.46(14) . . . . ?
N2 Sr1 Se1 P1 80.66(15) . . . . ?
O1 Sr1 Se1 P1 -104.87(11) . . . . ?
Se2 Sr1 Se1 P1 -90.78(12) . . . . ?
P2 Sr1 Se1 P1 79.16(9) . . . . ?
O2 Sr1 Se2 P2 -95.89(13) . . . . ?
N1 Sr1 Se2 P2 93.61(14) . . . . ?
N2 Sr1 Se2 P2 0.61(13) . . . . ?
O1 Sr1 Se2 P2 -172.43(11) . . . . ?
Se1 Sr1 Se2 P2 173.29(11) . . . . ?
P1 Sr1 Se2 P2 99.63(7) . . . . ?
Sr1 Se1 P1 N1 6.8(2) . . . . ?
Sr1 Se1 P1 C9 -116.2(2) . . . . ?
Sr1 Se1 P1 C15 132.2(2) . . . . ?
O2 Sr1 P1 N1 -174.7(3) . . . . ?
N2 Sr1 P1 N1 66.2(3) . . . . ?
O1 Sr1 P1 N1 -94.7(3) . . . . ?
Se2 Sr1 P1 N1 -12.6(3) . . . . ?
Se1 Sr1 P1 N1 -170.8(3) . . . . ?
P2 Sr1 P1 N1 42.2(3) . . . . ?
O2 Sr1 P1 C9 93.1(3) . . . . ?
N1 Sr1 P1 C9 -92.1(4) . . . . ?
N2 Sr1 P1 C9 -25.9(3) . . . . ?
O1 Sr1 P1 C9 173.2(2) . . . . ?
Se2 Sr1 P1 C9 -104.7(2) . . . . ?
Se1 Sr1 P1 C9 97.0(2) . . . . ?
P2 Sr1 P1 C9 -50.0(2) . . . . ?
O2 Sr1 P1 C15 -99.6(3) . . . . ?
N1 Sr1 P1 C15 75.2(4) . . . . ?
N2 Sr1 P1 C15 141.4(3) . . . . ?
O1 Sr1 P1 C15 -19.5(3) . . . . ?
Se2 Sr1 P1 C15 62.6(3) . . . . ?
Se1 Sr1 P1 C15 -95.6(3) . . . . ?
P2 Sr1 P1 C15 117.3(3) . . . . ?
O2 Sr1 P1 Se1 -3.91(15) . . . . ?
N1 Sr1 P1 Se1 170.8(3) . . . . ?
N2 Sr1 P1 Se1 -122.96(12) . . . . ?
O1 Sr1 P1 Se1 76.18(11) . . . . ?
Se2 Sr1 P1 Se1 158.25(4) . . . . ?
P2 Sr1 P1 Se1 -147.02(5) . . . . ?
Sr1 Se2 P2 N2 -0.9(2) . . . . ?
Sr1 Se2 P2 C35 121.6(2) . . . . ?
Sr1 Se2 P2 C29 -125.4(2) . . . . ?
O2 Sr1 P2 N2 -91.2(3) . . . . ?
N1 Sr1 P2 N2 75.4(3) . . . . ?
O1 Sr1 P2 N2 -172.9(3) . . . . ?
Se2 Sr1 P2 N2 178.8(3) . . . . ?
Se1 Sr1 P2 N2 2.6(3) . . . . ?
P1 Sr1 P2 N2 57.0(3) . . . . ?
O2 Sr1 P2 C35 -6.7(3) . . . . ?
N1 Sr1 P2 C35 159.9(3) . . . . ?
N2 Sr1 P2 C35 84.5(4) . . . . ?
O1 Sr1 P2 C35 -88.3(3) . . . . ?
Se2 Sr1 P2 C35 -96.7(3) . . . . ?
Se1 Sr1 P2 C35 87.1(3) . . . . ?
P1 Sr1 P2 C35 141.5(3) . . . . ?
O2 Sr1 P2 C29 -173.6(3) . . . . ?
N1 Sr1 P2 C29 -7.0(3) . . . . ?
N2 Sr1 P2 C29 -82.4(4) . . . . ?
O1 Sr1 P2 C29 104.7(3) . . . . ?
Se2 Sr1 P2 C29 96.3(3) . . . . ?
Se1 Sr1 P2 C29 -79.8(3) . . . . ?
P1 Sr1 P2 C29 -25.4(3) . . . . ?
O2 Sr1 P2 Se2 90.07(13) . . . . ?
N1 Sr1 P2 Se2 -103.38(14) . . . . ?
N2 Sr1 P2 Se2 -178.8(3) . . . . ?
O1 Sr1 P2 Se2 8.39(12) . . . . ?
Se1 Sr1 P2 Se2 -176.13(6) . . . . ?
P1 Sr1 P2 Se2 -121.73(6) . . . . ?
O2 Sr1 O1 C44 98.0(5) . . . . ?
N1 Sr1 O1 C44 -47.4(5) . . . . ?
N2 Sr1 O1 C44 -172.2(5) . . . . ?
Se2 Sr1 O1 C44 -161.8(5) . . . . ?
Se1 Sr1 O1 C44 14.8(5) . . . . ?
P1 Sr1 O1 C44 -21.4(5) . . . . ?
P2 Sr1 O1 C44 -167.0(5) . . . . ?
O2 Sr1 O1 C41 -70.6(8) . . . . ?
N1 Sr1 O1 C41 144.0(8) . . . . ?
N2 Sr1 O1 C41 19.2(8) . . . . ?
Se2 Sr1 O1 C41 29.6(7) . . . . ?
Se1 Sr1 O1 C41 -153.8(7) . . . . ?
P1 Sr1 O1 C41 169.9(7) . . . . ?
P2 Sr1 O1 C41 24.4(8) . . . . ?
N2 P2 C29 C34 79.3(6) . . . . ?
C35 P2 C29 C34 -41.0(7) . . . . ?
Se2 P2 C29 C34 -158.6(5) . . . . ?
Sr1 P2 C29 C34 128.2(5) . . . . ?
N2 P2 C29 C30 -91.6(6) . . . . ?
C35 P2 C29 C30 148.1(6) . . . . ?
Se2 P2 C29 C30 30.5(7) . . . . ?
Sr1 P2 C29 C30 -42.7(7) . . . . ?
N1 Sr1 O2 C48 40.6(8) . . . . ?
N2 Sr1 O2 C48 171.8(7) . . . . ?
O1 Sr1 O2 C48 -45.9(7) . . . . ?
Se2 Sr1 O2 C48 -124.0(7) . . . . ?
Se1 Sr1 O2 C48 42.3(6) . . . . ?
P1 Sr1 O2 C48 44.7(7) . . . . ?
P2 Sr1 O2 C48 -161.9(6) . . . . ?
N1 Sr1 O2 C45 -124.5(5) . . . . ?
N2 Sr1 O2 C45 6.6(5) . . . . ?
O1 Sr1 O2 C45 148.9(5) . . . . ?
Se2 Sr1 O2 C45 70.8(5) . . . . ?
Se1 Sr1 O2 C45 -122.9(5) . . . . ?
P1 Sr1 O2 C45 -120.5(5) . . . . ?
P2 Sr1 O2 C45 32.9(5) . . . . ?
C9 P1 N1 C1 -76.4(5) . . . . ?
C15 P1 N1 C1 39.1(6) . . . . ?
Se1 P1 N1 C1 163.5(4) . . . . ?
Sr1 P1 N1 C1 172.3(6) . . . . ?
C9 P1 N1 Sr1 111.3(3) . . . . ?
C15 P1 N1 Sr1 -133.2(3) . . . . ?
Se1 P1 N1 Sr1 -8.8(3) . . . . ?
O2 Sr1 N1 C1 -163.4(4) . . . . ?
N2 Sr1 N1 C1 66.5(5) . . . . ?
O1 Sr1 N1 C1 -82.9(5) . . . . ?
Se2 Sr1 N1 C1 -0.3(5) . . . . ?
Se1 Sr1 N1 C1 -165.2(5) . . . . ?
P1 Sr1 N1 C1 -171.5(7) . . . . ?
P2 Sr1 N1 C1 40.6(5) . . . . ?
O2 Sr1 N1 P1 8.1(5) . . . . ?
N2 Sr1 N1 P1 -122.1(3) . . . . ?
O1 Sr1 N1 P1 88.6(3) . . . . ?
Se2 Sr1 N1 P1 171.2(2) . . . . ?
Se1 Sr1 N1 P1 6.2(2) . . . . ?
P2 Sr1 N1 P1 -147.9(2) . . . . ?
C45 O2 C48 C47 4.9(9) . . . . ?
Sr1 O2 C48 C47 -161.6(5) . . . . ?
P1 N1 C1 C3 -83.7(6) . . . . ?
Sr1 N1 C1 C3 87.0(6) . . . . ?
P1 N1 C1 C2 153.9(5) . . . . ?
Sr1 N1 C1 C2 -35.4(8) . . . . ?
C23 C21 N2 P2 -139.5(5) . . . . ?
C22 C21 N2 P2 97.1(6) . . . . ?
C23 C21 N2 Sr1 39.5(7) . . . . ?
C22 C21 N2 Sr1 -83.9(6) . . . . ?
C35 P2 N2 C21 58.8(5) . . . . ?
C29 P2 N2 C21 -56.3(5) . . . . ?
Se2 P2 N2 C21 -179.6(4) . . . . ?
Sr1 P2 N2 C21 179.2(6) . . . . ?
C35 P2 N2 Sr1 -120.4(3) . . . . ?
C29 P2 N2 Sr1 124.5(3) . . . . ?
Se2 P2 N2 Sr1 1.2(3) . . . . ?
O2 Sr1 N2 C21 -85.8(5) . . . . ?
N1 Sr1 N2 C21 68.3(5) . . . . ?
O1 Sr1 N2 C21 -168.5(4) . . . . ?
Se2 Sr1 N2 C21 -179.9(5) . . . . ?
Se1 Sr1 N2 C21 2.3(5) . . . . ?
P1 Sr1 N2 C21 44.1(5) . . . . ?
P2 Sr1 N2 C21 -179.1(7) . . . . ?
O2 Sr1 N2 P2 93.2(3) . . . . ?
N1 Sr1 N2 P2 -112.6(3) . . . . ?
O1 Sr1 N2 P2 10.6(4) . . . . ?
Se2 Sr1 N2 P2 -0.84(18) . . . . ?
Se1 Sr1 N2 P2 -178.60(15) . . . . ?
P1 Sr1 N2 P2 -136.8(2) . . . . ?
N1 P1 C15 C20 85.6(6) . . . . ?
C9 P1 C15 C20 -152.8(6) . . . . ?
Se1 P1 C15 C20 -37.6(6) . . . . ?
Sr1 P1 C15 C20 38.4(7) . . . . ?
N1 P1 C15 C16 -88.8(6) . . . . ?
C9 P1 C15 C16 32.8(6) . . . . ?
Se1 P1 C15 C16 148.0(5) . . . . ?
Sr1 P1 C15 C16 -136.0(5) . . . . ?
C41 O1 C44 C43 -11.3(9) . . . . ?
Sr1 O1 C44 C43 178.7(5) . . . . ?
C48 O2 C45 C46 -25.6(9) . . . . ?
Sr1 O2 C45 C46 142.4(5) . . . . ?
O2 C48 C47 C46 18.0(10) . . . . ?
C16 C15 C20 C19 0.6(11) . . . . ?
P1 C15 C20 C19 -173.8(6) . . . . ?
C18 C19 C20 C15 -1.5(12) . . . . ?
O1 C44 C43 C42 33.6(9) . . . . ?
C18 C17 C16 C15 0.0(11) . . . . ?
C20 C15 C16 C17 0.1(10) . . . . ?
P1 C15 C16 C17 174.7(5) . . . . ?
C5 C6 C7 C8 0.6(14) . . . . ?
N2 C21 C23 C24 -60.3(8) . . . . ?
C22 C21 C23 C24 61.9(8) . . . . ?
N2 C21 C23 C28 114.8(7) . . . . ?
C22 C21 C23 C28 -123.0(7) . . . . ?
C16 C17 C18 C19 -0.9(12) . . . . ?
C20 C19 C18 C17 1.7(12) . . . . ?
C5 C4 C3 C8 1.1(11) . . . . ?
C5 C4 C3 C1 -178.1(6) . . . . ?
N1 C1 C3 C4 130.6(6) . . . . ?
C2 C1 C3 C4 -107.4(7) . . . . ?
N1 C1 C3 C8 -48.7(8) . . . . ?
C2 C1 C3 C8 73.3(8) . . . . ?
C4 C3 C8 C7 -1.6(11) . . . . ?
C1 C3 C8 C7 177.7(7) . . . . ?
C6 C7 C8 C3 0.8(13) . . . . ?
C37 C38 C39 C40 -0.5(13) . . . . ?
C38 C39 C40 C35 0.5(11) . . . . ?
C39 C40 C35 C36 0.0(11) . . . . ?
C39 C40 C35 P2 179.1(6) . . . . ?
N2 P2 C35 C40 20.6(6) . . . . ?
C29 P2 C35 C40 141.7(5) . . . . ?
Se2 P2 C35 C40 -100.1(5) . . . . ?
Sr1 P2 C35 C40 -28.0(6) . . . . ?
N2 P2 C35 C36 -160.3(5) . . . . ?
C29 P2 C35 C36 -39.1(7) . . . . ?
Se2 P2 C35 C36 79.0(6) . . . . ?
Sr1 P2 C35 C36 151.1(5) . . . . ?
C27 C26 C25 C24 0.2(13) . . . . ?
C28 C23 C24 C25 1.5(11) . . . . ?
C21 C23 C24 C25 176.7(7) . . . . ?
C26 C25 C24 C23 -0.3(12) . . . . ?
C25 C26 C27 C28 -1.3(14) . . . . ?
C34 C29 C30 C31 0.9(11) . . . . ?
P2 C29 C30 C31 172.0(6) . . . . ?
C11 C10 C9 C14 2.5(9) . . . . ?
C11 C10 C9 P1 -175.7(5) . . . . ?
C13 C14 C9 C10 -1.2(9) . . . . ?
C13 C14 C9 P1 177.0(5) . . . . ?
N1 P1 C9 C10 -6.4(6) . . . . ?
C15 P1 C9 C10 -128.2(5) . . . . ?
Se1 P1 C9 C10 114.3(5) . . . . ?
Sr1 P1 C9 C10 42.9(6) . . . . ?
N1 P1 C9 C14 175.5(5) . . . . ?
C15 P1 C9 C14 53.7(5) . . . . ?
Se1 P1 C9 C14 -63.8(5) . . . . ?
Sr1 P1 C9 C14 -135.2(4) . . . . ?
C9 C14 C13 C12 -0.3(10) . . . . ?
C29 C30 C31 C32 -2.9(12) . . . . ?
C14 C13 C12 C11 0.6(11) . . . . ?
C13 C12 C11 C10 0.6(11) . . . . ?
C9 C10 C11 C12 -2.2(11) . . . . ?
C32 C33 C34 C29 0.1(12) . . . . ?
C30 C29 C34 C33 0.4(11) . . . . ?
P2 C29 C34 C33 -170.5(6) . . . . ?
C40 C35 C36 C37 -0.3(10) . . . . ?
P2 C35 C36 C37 -179.4(6) . . . . ?
C34 C33 C32 C31 -2.0(12) . . . . ?
C30 C31 C32 C33 3.4(12) . . . . ?
C24 C23 C28 C27 -2.5(11) . . . . ?
C21 C23 C28 C27 -177.7(7) . . . . ?
C26 C27 C28 C23 2.4(13) . . . . ?
C48 C47 C46 C45 -33.2(9) . . . . ?
O2 C45 C46 C47 36.4(9) . . . . ?
C39 C38 C37 C36 0.2(13) . . . . ?
C35 C36 C37 C38 0.2(12) . . . . ?
C44 C43 C42 C41 -40.8(11) . . . . ?
C44 O1 C41 C42 -14.0(11) . . . . ?
Sr1 O1 C41 C42 156.5(6) . . . . ?
C43 C42 C41 O1 34.5(12) . . . . ?
C7 C6 C5 C4 -1.0(13) . . . . ?
C3 C4 C5 C6 0.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        70.63
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.086
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6a
_database_code_depnum_ccdc_archive 'CCDC 1053406'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H54 Ba N2 O2 P2 Se2'
_chemical_formula_sum            'C48 H54 Ba N2 O2 P2 Se2'
_chemical_formula_weight         1048.12
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.5451(2)
_cell_length_b                   14.6496(3)
_cell_length_c                   14.0905(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.323(2)
_cell_angle_gamma                90
_cell_volume                     2340.73(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7105
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      70.86

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_absorpt_coefficient_mu    9.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9480
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         70.86
_reflns_number_total             6551
_reflns_number_gt                6462
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0807P)²+0.3013P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(3)
_refine_ls_number_reflns         6551
_refine_ls_number_parameters     519
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.19803(2) 0.309674(19) 0.29004(2) 0.03186(10) Uani 1 1 d . B .
Se2 Se 0.03342(5) 0.42896(5) 0.38123(5) 0.04326(17) Uani 1 1 d . . .
Se1 Se 0.37717(5) 0.16866(4) 0.24347(5) 0.03760(15) Uani 1 1 d . . .
P2 P 0.20526(12) 0.48753(11) 0.46858(11) 0.0344(3) Uani 1 1 d . . .
P1 P 0.36018(11) 0.27745(10) 0.13607(10) 0.0300(3) Uani 1 1 d . . .
C9 C 0.5059(4) 0.3191(4) 0.1555(4) 0.0325(10) Uani 1 1 d . . .
C1 C 0.2599(5) 0.4418(4) 0.0860(4) 0.0344(11) Uani 1 1 d . . .
H1 H 0.2738 0.4285 0.0240 0.041 Uiso 1 1 calc R . .
C10 C 0.5994(5) 0.3192(5) 0.2556(4) 0.0385(12) Uani 1 1 d . . .
H10 H 0.5909 0.2901 0.3106 0.046 Uiso 1 1 calc R . .
C29 C 0.2396(5) 0.4947(4) 0.6074(4) 0.0351(12) Uani 1 1 d . . .
C14 C 0.5204(5) 0.3642(4) 0.0746(5) 0.0383(12) Uani 1 1 d . . .
H14 H 0.4592 0.3645 0.0073 0.046 Uiso 1 1 calc R . .
C35 C 0.1997(5) 0.6072(4) 0.4312(4) 0.0382(12) Uani 1 1 d . . .
C21 C 0.4288(5) 0.4388(5) 0.5160(5) 0.0418(14) Uani 1 1 d . . .
H21 H 0.4472 0.5026 0.5378 0.050 Uiso 1 1 calc R . .
C31 C 0.2466(8) 0.4270(6) 0.7666(6) 0.0595(19) Uani 1 1 d . . .
H31 H 0.2267 0.3794 0.7996 0.071 Uiso 1 1 calc R . .
C23 C 0.4670(5) 0.3786(5) 0.6124(5) 0.0414(13) Uani 1 1 d . . .
C11 C 0.7044(5) 0.3623(5) 0.2739(5) 0.0446(14) Uani 1 1 d . . .
H11 H 0.7670 0.3604 0.3404 0.054 Uiso 1 1 calc R . .
C40 C 0.1288(5) 0.6694(5) 0.4519(5) 0.0431(13) Uani 1 1 d . . .
H40 H 0.0851 0.6504 0.4875 0.052 Uiso 1 1 calc R . .
C18 C 0.1927(8) 0.1617(6) -0.1998(6) 0.067(2) Uani 1 1 d . . .
H18 H 0.1574 0.1378 -0.2674 0.080 Uiso 1 1 calc R . .
C28 C 0.5367(7) 0.4121(6) 0.7107(6) 0.061(2) Uani 1 1 d . . .
H28 H 0.5608 0.4727 0.7172 0.073 Uiso 1 1 calc R . .
C30 C 0.2079(7) 0.4255(5) 0.6581(6) 0.0523(16) Uani 1 1 d . . .
H30 H 0.1604 0.3777 0.6191 0.063 Uiso 1 1 calc R . .
C37 C 0.2566(10) 0.7267(7) 0.3450(7) 0.073(2) Uani 1 1 d . . .
H37 H 0.2993 0.7458 0.3086 0.088 Uiso 1 1 calc R . .
C26 C 0.5353(8) 0.2704(8) 0.7937(7) 0.072(3) Uani 1 1 d . . .
H26 H 0.5559 0.2348 0.8536 0.087 Uiso 1 1 calc R . .
C15 C 0.2984(5) 0.2332(4) 0.0015(4) 0.0336(11) Uani 1 1 d . . .
C34 C 0.3093(5) 0.5656(5) 0.6694(5) 0.0398(13) Uani 1 1 d . . .
H34 H 0.3316 0.6129 0.6377 0.048 Uiso 1 1 calc R . .
C12 C 0.7165(6) 0.4081(5) 0.1933(6) 0.0499(15) Uani 1 1 d . . .
H12 H 0.7865 0.4387 0.2065 0.060 Uiso 1 1 calc R . .
N2 N 0.3010(4) 0.4303(4) 0.4457(3) 0.0342(10) Uani 1 1 d . . .
C27 C 0.5727(10) 0.3588(8) 0.8010(7) 0.080(3) Uani 1 1 d . . .
H27 H 0.6220 0.3833 0.8660 0.095 Uiso 1 1 calc R . .
C13 C 0.6260(6) 0.4091(5) 0.0937(6) 0.0477(15) Uani 1 1 d . . .
H13 H 0.6351 0.4393 0.0396 0.057 Uiso 1 1 calc R . .
C33 C 0.3454(6) 0.5668(5) 0.7760(5) 0.0472(15) Uani 1 1 d . . .
H33 H 0.3920 0.6146 0.8156 0.057 Uiso 1 1 calc R . .
C44 C -0.0469(8) 0.2390(7) 0.0561(7) 0.067(2) Uani 1 1 d . . .
H44A H -0.0300 0.1836 0.0274 0.080 Uiso 1 1 calc R . .
H44B H -0.0080 0.2899 0.0399 0.080 Uiso 1 1 calc R . .
C8 C 0.0537(6) 0.4681(5) -0.0558(6) 0.0516(16) Uani 1 1 d . . .
H8 H 0.0807 0.4523 -0.1057 0.062 Uiso 1 1 calc R . .
N1 N 0.2798(4) 0.3568(3) 0.1485(3) 0.0316(9) Uani 1 1 d . . .
C32 C 0.3131(7) 0.4973(5) 0.8249(5) 0.0495(16) Uani 1 1 d . . .
H32 H 0.3367 0.4988 0.8971 0.059 Uiso 1 1 calc R . .
C39 C 0.1223(7) 0.7603(5) 0.4198(6) 0.0576(18) Uani 1 1 d . . .
H39 H 0.0759 0.8019 0.4352 0.069 Uiso 1 1 calc R . .
C4 C 0.0883(6) 0.4947(4) 0.1211(6) 0.0444(14) Uani 1 1 d . . .
H4 H 0.1391 0.4977 0.1922 0.053 Uiso 1 1 calc R . .
O1 O -0.0089(4) 0.2309(5) 0.1666(4) 0.0647(15) Uani 1 1 d . . .
C42 C -0.2117(6) 0.1977(7) 0.0804(7) 0.065(2) Uani 1 1 d . . .
H42A H -0.2290 0.1359 0.0534 0.078 Uiso 1 1 calc R . .
H42B H -0.2807 0.2227 0.0854 0.078 Uiso 1 1 calc R . .
C3 C 0.1324(5) 0.4696(4) 0.0493(5) 0.0387(12) Uani 1 1 d . . .
C6 C -0.1070(7) 0.5128(6) -0.0164(8) 0.070(3) Uani 1 1 d . . .
H6 H -0.1864 0.5263 -0.0381 0.084 Uiso 1 1 calc R . .
C2 C 0.3450(6) 0.5175(5) 0.1491(6) 0.0479(15) Uani 1 1 d . . .
H2A H 0.3289 0.5343 0.2076 0.072 Uiso 1 1 calc R . .
H2B H 0.3347 0.5697 0.1049 0.072 Uiso 1 1 calc R . .
H2C H 0.4247 0.4959 0.1745 0.072 Uiso 1 1 calc R . .
C5 C -0.0301(7) 0.5154(5) 0.0881(7) 0.0580(19) Uani 1 1 d . . .
H5 H -0.0578 0.5313 0.1374 0.070 Uiso 1 1 calc R . .
C24 C 0.4335(7) 0.2868(7) 0.6080(7) 0.072(2) Uani 1 1 d . . .
H24 H 0.3873 0.2602 0.5434 0.087 Uiso 1 1 calc R . .
C22 C 0.4959(6) 0.4101(7) 0.4518(5) 0.060(2) Uani 1 1 d . . .
H22A H 0.4828 0.3464 0.4349 0.090 Uiso 1 1 calc R . .
H22B H 0.5787 0.4208 0.4921 0.090 Uiso 1 1 calc R . .
H22C H 0.4682 0.4451 0.3881 0.090 Uiso 1 1 calc R . .
C20 C 0.3637(6) 0.1829(5) -0.0377(5) 0.0465(14) Uani 1 1 d . . .
H20 H 0.4436 0.1733 0.0034 0.056 Uiso 1 1 calc R . .
C19 C 0.3107(8) 0.1470(6) -0.1380(6) 0.062(2) Uani 1 1 d . . .
H19 H 0.3549 0.1127 -0.1638 0.074 Uiso 1 1 calc R . .
O2 O 0.1967(5) 0.1653(4) 0.4108(4) 0.0605(13) Uani 1 1 d . . .
C17 C 0.1261(7) 0.2126(6) -0.1610(5) 0.0545(17) Uani 1 1 d . . .
H17 H 0.0465 0.2233 -0.2026 0.065 Uiso 1 1 calc R . .
C16 C 0.1794(6) 0.2468(5) -0.0602(5) 0.0435(14) Uani 1 1 d . . .
H16 H 0.1348 0.2795 -0.0334 0.052 Uiso 1 1 calc R . .
C41 C -0.1061(7) 0.1996(6) 0.1855(7) 0.0609(19) Uani 1 1 d . . .
H41A H -0.1200 0.2406 0.2331 0.073 Uiso 1 1 calc R . .
H41B H -0.0903 0.1391 0.2164 0.073 Uiso 1 1 calc R . .
C36 C 0.2646(7) 0.6379(6) 0.3783(6) 0.0536(17) Uani 1 1 d . . .
H36 H 0.3142 0.5976 0.3654 0.064 Uiso 1 1 calc R . .
C7 C -0.0642(7) 0.4897(7) -0.0885(7) 0.070(2) Uani 1 1 d . . .
H7 H -0.1150 0.4887 -0.1597 0.084 Uiso 1 1 calc R . .
C38 C 0.1850(8) 0.7877(6) 0.3655(6) 0.066(2) Uani 1 1 d . . .
H38 H 0.1793 0.8477 0.3423 0.079 Uiso 1 1 calc R . .
C43 C -0.1763(7) 0.2549(7) 0.0129(8) 0.073(2) Uani 1 1 d . . .
H43A H -0.1937 0.3187 0.0179 0.088 Uiso 1 1 calc R . .
H43B H -0.2157 0.2358 -0.0599 0.088 Uiso 1 1 calc R . .
C25 C 0.4681(9) 0.2358(9) 0.6981(8) 0.091(4) Uani 1 1 d . . .
H25 H 0.4443 0.1752 0.6928 0.109 Uiso 1 1 calc R . .
C47 C 0.1754(11) 0.0849(9) 0.5413(10) 0.096(4) Uani 1 1 d . . .
H47A H 0.2089 0.0932 0.6168 0.116 Uiso 1 1 calc R A 1
H47B H 0.1010 0.0531 0.5204 0.116 Uiso 1 1 calc R A 1
C48A C 0.1527(14) 0.1723(9) 0.4927(12) 0.035(3) Uani 0.451(17) 1 d P B 1
H48A H 0.1944 0.2196 0.5431 0.042 Uiso 0.451(17) 1 calc PR B 1
H48B H 0.0690 0.1858 0.4617 0.042 Uiso 0.451(17) 1 calc PR B 1
C45A C 0.2722(14) 0.0822(11) 0.4371(12) 0.046(4) Uiso 0.451(17) 1 d P B 1
H45A H 0.3550 0.0985 0.4647 0.055 Uiso 0.451(17) 1 calc PR B 1
H45B H 0.2522 0.0440 0.3756 0.055 Uiso 0.451(17) 1 calc PR B 1
C46A C 0.246(2) 0.0341(17) 0.5189(19) 0.080(6) Uiso 0.451(17) 1 d P B 1
H46A H 0.2092 -0.0244 0.4923 0.095 Uiso 0.451(17) 1 calc PR B 1
H46B H 0.3183 0.0236 0.5814 0.095 Uiso 0.451(17) 1 calc PR B 1
C48B C 0.111(3) 0.146(2) 0.445(2) 0.105(9) Uiso 0.549(17) 1 d P B 2
H48C H 0.0454 0.1141 0.3912 0.126 Uiso 0.549(17) 1 calc PR B 2
H48D H 0.0829 0.2014 0.4640 0.126 Uiso 0.549(17) 1 calc PR B 2
C45B C 0.1988(18) 0.0742(13) 0.3857(15) 0.074(5) Uiso 0.549(17) 1 d P B 2
H45C H 0.2778 0.0568 0.3966 0.089 Uiso 0.549(17) 1 calc PR B 2
H45D H 0.1459 0.0639 0.3125 0.089 Uiso 0.549(17) 1 calc PR B 2
C46B C 0.1604(15) 0.0179(12) 0.4549(13) 0.063(4) Uiso 0.549(17) 1 d P B 2
H46C H 0.2103 -0.0353 0.4822 0.076 Uiso 0.549(17) 1 calc PR B 2
H46D H 0.0790 -0.0015 0.4177 0.076 Uiso 0.549(17) 1 calc PR B 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 N2 2.679(5) . ?
Ba1 O1 2.690(5) . ?
Ba1 N1 2.693(4) . ?
Ba1 O2 2.719(5) . ?
Ba1 Se1 3.3181(6) . ?
Ba1 Se2 3.3524(7) . ?
Ba1 P1 3.5838(13) . ?
Ba1 P2 3.5959(15) . ?
Se2 P2 2.1514(15) . ?
Se1 P1 2.1447(15) . ?
P2 N2 1.607(5) . ?
P2 C29 1.817(6) . ?
P2 C35 1.823(7) . ?
P1 N1 1.597(5) . ?
P1 C9 1.833(5) . ?
P1 C15 1.832(6) . ?
C9 C14 1.396(8) . ?
C9 C10 1.397(7) . ?
C1 N1 1.483(7) . ?
C1 C3 1.511(8) . ?
C1 C2 1.533(9) . ?
C1 H1 0.9800 . ?
C10 C11 1.382(9) . ?
C10 H10 0.9300 . ?
C29 C30 1.393(9) . ?
C29 C34 1.397(9) . ?
C14 C13 1.399(9) . ?
C14 H14 0.9300 . ?
C35 C40 1.390(9) . ?
C35 C36 1.393(9) . ?
C21 N2 1.486(6) . ?
C21 C23 1.515(9) . ?
C21 C22 1.535(8) . ?
C21 H21 0.9800 . ?
C31 C32 1.359(12) . ?
C31 C30 1.392(11) . ?
C31 H31 0.9300 . ?
C23 C28 1.374(10) . ?
C23 C24 1.403(12) . ?
C11 C12 1.382(10) . ?
C11 H11 0.9300 . ?
C40 C39 1.398(10) . ?
C40 H40 0.9300 . ?
C18 C19 1.376(13) . ?
C18 C17 1.394(13) . ?
C18 H18 0.9300 . ?
C28 C27 1.393(13) . ?
C28 H28 0.9300 . ?
C30 H30 0.9300 . ?
C37 C36 1.372(13) . ?
C37 C38 1.382(14) . ?
C37 H37 0.9300 . ?
C26 C25 1.346(15) . ?
C26 C27 1.366(15) . ?
C26 H26 0.9300 . ?
C15 C20 1.381(9) . ?
C15 C16 1.384(8) . ?
C34 C33 1.371(9) . ?
C34 H34 0.9300 . ?
C12 C13 1.377(10) . ?
C12 H12 0.9300 . ?
C27 H27 0.9300 . ?
C13 H13 0.9300 . ?
C33 C32 1.384(10) . ?
C33 H33 0.9300 . ?
C44 O1 1.425(11) . ?
C44 C43 1.488(12) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C8 C7 1.385(11) . ?
C8 C3 1.385(9) . ?
C8 H8 0.9300 . ?
C32 H32 0.9300 . ?
C39 C38 1.372(12) . ?
C39 H39 0.9300 . ?
C4 C5 1.386(10) . ?
C4 C3 1.394(9) . ?
C4 H4 0.9300 . ?
O1 C41 1.430(9) . ?
C42 C43 1.472(13) . ?
C42 C41 1.507(11) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C6 C5 1.373(13) . ?
C6 C7 1.379(14) . ?
C6 H6 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C5 H5 0.9300 . ?
C24 C25 1.374(13) . ?
C24 H24 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 C19 1.383(10) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
O2 C48B 1.38(3) . ?
O2 C45B 1.38(2) . ?
O2 C48A 1.481(11) . ?
O2 C45A 1.488(16) . ?
C17 C16 1.380(9) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C36 H36 0.9300 . ?
C7 H7 0.9300 . ?
C38 H38 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C25 H25 0.9300 . ?
C47 C46A 1.29(3) . ?
C47 C48A 1.421(18) . ?
C47 C46B 1.51(2) . ?
C47 C48B 1.53(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C45A C46A 1.50(3) . ?
C45A H45A 0.9700 . ?
C45A H45B 0.9700 . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
C48B H48C 0.9700 . ?
C48B H48D 0.9700 . ?
C45B C46B 1.50(2) . ?
C45B H45C 0.9700 . ?
C45B H45D 0.9700 . ?
C46B H46C 0.9700 . ?
C46B H46D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ba1 O1 143.75(15) . . ?
N2 Ba1 N1 103.52(15) . . ?
O1 Ba1 N1 101.51(15) . . ?
N2 Ba1 O2 97.51(17) . . ?
O1 Ba1 O2 78.94(19) . . ?
N1 Ba1 O2 140.24(16) . . ?
N2 Ba1 Se1 116.25(9) . . ?
O1 Ba1 Se1 98.81(13) . . ?
N1 Ba1 Se1 60.56(10) . . ?
O2 Ba1 Se1 79.94(12) . . ?
N2 Ba1 Se2 60.19(9) . . ?
O1 Ba1 Se2 83.62(12) . . ?
N1 Ba1 Se2 129.96(10) . . ?
O2 Ba1 Se2 89.77(12) . . ?
Se1 Ba1 Se2 168.708(19) . . ?
N2 Ba1 P1 112.49(9) . . ?
O1 Ba1 P1 101.13(11) . . ?
N1 Ba1 P1 24.64(10) . . ?
O2 Ba1 P1 115.68(12) . . ?
Se1 Ba1 P1 35.95(2) . . ?
Se2 Ba1 P1 154.54(3) . . ?
N2 Ba1 P2 24.55(9) . . ?
O1 Ba1 P2 119.45(13) . . ?
N1 Ba1 P2 115.38(11) . . ?
O2 Ba1 P2 97.52(13) . . ?
Se1 Ba1 P2 140.62(3) . . ?
Se2 Ba1 P2 35.86(2) . . ?
P1 Ba1 P2 131.91(3) . . ?
P2 Se2 Ba1 78.25(4) . . ?
P1 Se1 Ba1 78.79(4) . . ?
N2 P2 C29 113.2(3) . . ?
N2 P2 C35 112.5(3) . . ?
C29 P2 C35 102.6(3) . . ?
N2 P2 Se2 109.23(18) . . ?
C29 P2 Se2 110.91(19) . . ?
C35 P2 Se2 108.3(2) . . ?
N2 P2 Ba1 43.85(16) . . ?
C29 P2 Ba1 135.9(2) . . ?
C35 P2 Ba1 120.53(19) . . ?
Se2 P2 Ba1 65.89(4) . . ?
N1 P1 C9 112.2(3) . . ?
N1 P1 C15 111.3(3) . . ?
C9 P1 C15 103.1(2) . . ?
N1 P1 Se1 109.88(17) . . ?
C9 P1 Se1 110.49(18) . . ?
C15 P1 Se1 109.72(19) . . ?
N1 P1 Ba1 44.67(16) . . ?
C9 P1 Ba1 130.82(17) . . ?
C15 P1 Ba1 125.05(19) . . ?
Se1 P1 Ba1 65.26(4) . . ?
C14 C9 C10 118.5(5) . . ?
C14 C9 P1 120.4(4) . . ?
C10 C9 P1 120.3(4) . . ?
N1 C1 C3 108.3(4) . . ?
N1 C1 C2 111.3(5) . . ?
C3 C1 C2 112.1(5) . . ?
N1 C1 H1 108.3 . . ?
C3 C1 H1 108.3 . . ?
C2 C1 H1 108.3 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C30 C29 C34 117.4(5) . . ?
C30 C29 P2 121.4(5) . . ?
C34 C29 P2 120.8(4) . . ?
C9 C14 C13 120.6(6) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C40 C35 C36 118.3(6) . . ?
C40 C35 P2 121.3(5) . . ?
C36 C35 P2 120.4(5) . . ?
N2 C21 C23 112.8(5) . . ?
N2 C21 C22 106.9(5) . . ?
C23 C21 C22 109.0(6) . . ?
N2 C21 H21 109.3 . . ?
C23 C21 H21 109.3 . . ?
C22 C21 H21 109.3 . . ?
C32 C31 C30 120.8(7) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C28 C23 C24 115.9(7) . . ?
C28 C23 C21 121.2(7) . . ?
C24 C23 C21 123.0(6) . . ?
C12 C11 C10 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C35 C40 C39 120.8(7) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C19 C18 C17 119.9(7) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C23 C28 C27 122.6(9) . . ?
C23 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C31 C30 C29 120.6(7) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C36 C37 C38 120.1(8) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C25 C26 C27 118.7(9) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C20 C15 C16 119.4(6) . . ?
C20 C15 P1 122.8(5) . . ?
C16 C15 P1 117.7(5) . . ?
C33 C34 C29 121.3(6) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C21 N2 P2 120.6(4) . . ?
C21 N2 Ba1 127.3(4) . . ?
P2 N2 Ba1 111.6(2) . . ?
C26 C27 C28 119.7(9) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C12 C13 C14 119.5(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C34 C33 C32 120.4(7) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
O1 C44 C43 104.9(7) . . ?
O1 C44 H44A 110.8 . . ?
C43 C44 H44A 110.8 . . ?
O1 C44 H44B 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.8 . . ?
C7 C8 C3 121.5(8) . . ?
C7 C8 H8 119.2 . . ?
C3 C8 H8 119.2 . . ?
C1 N1 P1 120.0(4) . . ?
C1 N1 Ba1 129.4(3) . . ?
P1 N1 Ba1 110.7(2) . . ?
C31 C32 C33 119.4(6) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C38 C39 C40 119.4(8) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C44 O1 C41 108.5(6) . . ?
C44 O1 Ba1 116.7(4) . . ?
C41 O1 Ba1 132.9(4) . . ?
C43 C42 C41 104.1(6) . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 109.0 . . ?
C8 C3 C4 117.3(6) . . ?
C8 C3 C1 121.8(6) . . ?
C4 C3 C1 120.9(6) . . ?
C5 C6 C7 118.7(7) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C5 C4 121.0(8) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C25 C24 C23 120.7(9) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C20 C19 120.3(7) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C18 C19 C20 120.2(8) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C48B O2 C45B 89.6(16) . . ?
C48B O2 C48A 30.4(12) . . ?
C45B O2 C48A 108.6(10) . . ?
C48B O2 C45A 104.6(14) . . ?
C45B O2 C45A 36.4(9) . . ?
C48A O2 C45A 105.8(8) . . ?
C48B O2 Ba1 126.3(13) . . ?
C45B O2 Ba1 125.8(8) . . ?
C48A O2 Ba1 122.6(6) . . ?
C45A O2 Ba1 128.2(6) . . ?
C16 C17 C18 119.4(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
O1 C41 C42 106.5(7) . . ?
O1 C41 H41A 110.4 . . ?
C42 C41 H41A 110.4 . . ?
O1 C41 H41B 110.4 . . ?
C42 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
C37 C36 C35 121.0(8) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C6 C7 C8 120.5(8) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C39 C38 C37 120.4(8) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C42 C43 C44 103.0(7) . . ?
C42 C43 H43A 111.2 . . ?
C44 C43 H43A 111.2 . . ?
C42 C43 H43B 111.2 . . ?
C44 C43 H43B 111.2 . . ?
H43A C43 H43B 109.1 . . ?
C26 C25 C24 122.4(11) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C46A C47 C48A 114.7(14) . . ?
C46A C47 C46B 45.0(13) . . ?
C48A C47 C46B 105.5(11) . . ?
C46A C47 C48B 105.8(17) . . ?
C48A C47 C48B 29.3(11) . . ?
C46B C47 C48B 80.1(15) . . ?
C46A C47 H47A 108.6 . . ?
C48A C47 H47A 108.6 . . ?
C46B C47 H47A 144.2 . . ?
C48B C47 H47A 135.6 . . ?
C46A C47 H47B 108.6 . . ?
C48A C47 H47B 108.6 . . ?
C46B C47 H47B 70.8 . . ?
C48B C47 H47B 86.7 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48A O2 104.4(9) . . ?
C47 C48A H48A 110.9 . . ?
O2 C48A H48A 110.9 . . ?
C47 C48A H48B 110.9 . . ?
O2 C48A H48B 110.9 . . ?
H48A C48A H48B 108.9 . . ?
O2 C45A C46A 104.4(13) . . ?
O2 C45A H45A 110.9 . . ?
C46A C45A H45A 110.9 . . ?
O2 C45A H45B 110.9 . . ?
C46A C45A H45B 110.9 . . ?
H45A C45A H45B 108.9 . . ?
C47 C46A C45A 108.4(19) . . ?
C47 C46A H46A 110.0 . . ?
C45A C46A H46A 110.0 . . ?
C47 C46A H46B 110.0 . . ?
C45A C46A H46B 110.0 . . ?
H46A C46A H46B 108.4 . . ?
O2 C48B C47 103.8(18) . . ?
O2 C48B H48C 111.0 . . ?
C47 C48B H48C 111.0 . . ?
O2 C48B H48D 111.0 . . ?
C47 C48B H48D 111.0 . . ?
H48C C48B H48D 109.0 . . ?
O2 C45B C46B 108.5(14) . . ?
O2 C45B H45C 110.0 . . ?
C46B C45B H45C 110.0 . . ?
O2 C45B H45D 110.0 . . ?
C46B C45B H45D 110.0 . . ?
H45C C45B H45D 108.4 . . ?
C45B C46B C47 101.6(13) . . ?
C45B C46B H46C 111.4 . . ?
C47 C46B H46C 111.4 . . ?
C45B C46B H46D 111.4 . . ?
C47 C46B H46D 111.4 . . ?
H46C C46B H46D 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ba1 Se2 P2 4.45(14) . . . . ?
O1 Ba1 Se2 P2 -177.86(15) . . . . ?
N1 Ba1 Se2 P2 -78.18(13) . . . . ?
O2 Ba1 Se2 P2 103.24(14) . . . . ?
Se1 Ba1 Se2 P2 79.01(10) . . . . ?
P1 Ba1 Se2 P2 -75.33(7) . . . . ?
N2 Ba1 Se1 P1 -92.67(13) . . . . ?
O1 Ba1 Se1 P1 96.84(14) . . . . ?
N1 Ba1 Se1 P1 -1.46(12) . . . . ?
O2 Ba1 Se1 P1 173.86(14) . . . . ?
Se2 Ba1 Se1 P1 -161.51(9) . . . . ?
P2 Ba1 Se1 P1 -96.52(6) . . . . ?
Ba1 Se2 P2 N2 -6.8(2) . . . . ?
Ba1 Se2 P2 C29 -132.2(2) . . . . ?
Ba1 Se2 P2 C35 116.0(2) . . . . ?
O1 Ba1 P2 N2 173.1(3) . . . . ?
N1 Ba1 P2 N2 -65.5(3) . . . . ?
O2 Ba1 P2 N2 91.6(3) . . . . ?
Se1 Ba1 P2 N2 8.3(3) . . . . ?
Se2 Ba1 P2 N2 170.7(3) . . . . ?
P1 Ba1 P2 N2 -43.3(3) . . . . ?
N2 Ba1 P2 C29 -75.0(4) . . . . ?
O1 Ba1 P2 C29 98.2(3) . . . . ?
N1 Ba1 P2 C29 -140.4(3) . . . . ?
O2 Ba1 P2 C29 16.7(3) . . . . ?
Se1 Ba1 P2 C29 -66.6(3) . . . . ?
Se2 Ba1 P2 C29 95.7(3) . . . . ?
P1 Ba1 P2 C29 -118.2(3) . . . . ?
N2 Ba1 P2 C35 91.6(4) . . . . ?
O1 Ba1 P2 C35 -95.3(3) . . . . ?
N1 Ba1 P2 C35 26.1(3) . . . . ?
O2 Ba1 P2 C35 -176.8(3) . . . . ?
Se1 Ba1 P2 C35 99.9(2) . . . . ?
Se2 Ba1 P2 C35 -97.7(2) . . . . ?
P1 Ba1 P2 C35 48.3(2) . . . . ?
N2 Ba1 P2 Se2 -170.7(3) . . . . ?
O1 Ba1 P2 Se2 2.44(17) . . . . ?
N1 Ba1 P2 Se2 123.87(11) . . . . ?
O2 Ba1 P2 Se2 -79.07(13) . . . . ?
Se1 Ba1 P2 Se2 -162.37(3) . . . . ?
P1 Ba1 P2 Se2 146.03(4) . . . . ?
Ba1 Se1 P1 N1 2.29(18) . . . . ?
Ba1 Se1 P1 C9 126.60(19) . . . . ?
Ba1 Se1 P1 C15 -120.4(2) . . . . ?
N2 Ba1 P1 N1 -72.8(3) . . . . ?
O1 Ba1 P1 N1 93.4(3) . . . . ?
O2 Ba1 P1 N1 176.3(3) . . . . ?
Se1 Ba1 P1 N1 -176.9(2) . . . . ?
Se2 Ba1 P1 N1 -5.2(2) . . . . ?
P2 Ba1 P1 N1 -54.8(2) . . . . ?
N2 Ba1 P1 C9 7.8(3) . . . . ?
O1 Ba1 P1 C9 173.9(3) . . . . ?
N1 Ba1 P1 C9 80.6(3) . . . . ?
O2 Ba1 P1 C9 -103.1(3) . . . . ?
Se1 Ba1 P1 C9 -96.4(3) . . . . ?
Se2 Ba1 P1 C9 75.3(3) . . . . ?
P2 Ba1 P1 C9 25.7(3) . . . . ?
N2 Ba1 P1 C15 -158.4(3) . . . . ?
O1 Ba1 P1 C15 7.8(3) . . . . ?
N1 Ba1 P1 C15 -85.6(3) . . . . ?
O2 Ba1 P1 C15 90.8(3) . . . . ?
Se1 Ba1 P1 C15 97.5(2) . . . . ?
Se2 Ba1 P1 C15 -90.8(2) . . . . ?
P2 Ba1 P1 C15 -140.4(2) . . . . ?
N2 Ba1 P1 Se1 104.14(12) . . . . ?
O1 Ba1 P1 Se1 -89.69(16) . . . . ?
N1 Ba1 P1 Se1 176.9(2) . . . . ?
O2 Ba1 P1 Se1 -6.71(15) . . . . ?
Se2 Ba1 P1 Se1 171.69(4) . . . . ?
P2 Ba1 P1 Se1 122.10(5) . . . . ?
N1 P1 C9 C14 -80.1(5) . . . . ?
C15 P1 C9 C14 39.7(6) . . . . ?
Se1 P1 C9 C14 156.9(4) . . . . ?
Ba1 P1 C9 C14 -128.6(4) . . . . ?
N1 P1 C9 C10 89.6(6) . . . . ?
C15 P1 C9 C10 -150.6(5) . . . . ?
Se1 P1 C9 C10 -33.4(6) . . . . ?
Ba1 P1 C9 C10 41.1(6) . . . . ?
C14 C9 C10 C11 -0.7(10) . . . . ?
P1 C9 C10 C11 -170.6(5) . . . . ?
N2 P2 C29 C30 -84.1(6) . . . . ?
C35 P2 C29 C30 154.4(5) . . . . ?
Se2 P2 C29 C30 39.0(6) . . . . ?
Ba1 P2 C29 C30 -37.4(6) . . . . ?
N2 P2 C29 C34 89.3(5) . . . . ?
C35 P2 C29 C34 -32.2(5) . . . . ?
Se2 P2 C29 C34 -147.6(4) . . . . ?
Ba1 P2 C29 C34 135.9(4) . . . . ?
C10 C9 C14 C13 -0.4(9) . . . . ?
P1 C9 C14 C13 169.5(5) . . . . ?
N2 P2 C35 C40 -175.2(5) . . . . ?
C29 P2 C35 C40 -53.3(6) . . . . ?
Se2 P2 C35 C40 64.0(5) . . . . ?
Ba1 P2 C35 C40 136.3(4) . . . . ?
N2 P2 C35 C36 6.6(6) . . . . ?
C29 P2 C35 C36 128.5(5) . . . . ?
Se2 P2 C35 C36 -114.2(5) . . . . ?
Ba1 P2 C35 C36 -42.0(6) . . . . ?
N2 C21 C23 C28 -133.3(7) . . . . ?
C22 C21 C23 C28 108.0(8) . . . . ?
N2 C21 C23 C24 45.9(9) . . . . ?
C22 C21 C23 C24 -72.7(8) . . . . ?
C9 C10 C11 C12 2.0(11) . . . . ?
C36 C35 C40 C39 0.4(10) . . . . ?
P2 C35 C40 C39 -177.9(5) . . . . ?
C24 C23 C28 C27 0.2(12) . . . . ?
C21 C23 C28 C27 179.5(8) . . . . ?
C32 C31 C30 C29 2.0(13) . . . . ?
C34 C29 C30 C31 -1.1(10) . . . . ?
P2 C29 C30 C31 172.5(6) . . . . ?
N1 P1 C15 C20 162.3(5) . . . . ?
C9 P1 C15 C20 41.8(6) . . . . ?
Se1 P1 C15 C20 -75.9(5) . . . . ?
Ba1 P1 C15 C20 -148.9(5) . . . . ?
N1 P1 C15 C16 -21.6(6) . . . . ?
C9 P1 C15 C16 -142.0(5) . . . . ?
Se1 P1 C15 C16 100.3(5) . . . . ?
Ba1 P1 C15 C16 27.2(6) . . . . ?
C30 C29 C34 C33 0.2(9) . . . . ?
P2 C29 C34 C33 -173.4(5) . . . . ?
C10 C11 C12 C13 -2.1(11) . . . . ?
C23 C21 N2 P2 83.1(7) . . . . ?
C22 C21 N2 P2 -157.1(5) . . . . ?
C23 C21 N2 Ba1 -87.9(6) . . . . ?
C22 C21 N2 Ba1 32.0(8) . . . . ?
C29 P2 N2 C21 -39.2(6) . . . . ?
C35 P2 N2 C21 76.5(5) . . . . ?
Se2 P2 N2 C21 -163.3(4) . . . . ?
Ba1 P2 N2 C21 -172.3(6) . . . . ?
C29 P2 N2 Ba1 133.1(3) . . . . ?
C35 P2 N2 Ba1 -111.2(3) . . . . ?
Se2 P2 N2 Ba1 9.0(3) . . . . ?
O1 Ba1 N2 C21 161.5(4) . . . . ?
N1 Ba1 N2 C21 -66.1(5) . . . . ?
O2 Ba1 N2 C21 79.9(5) . . . . ?
Se1 Ba1 N2 C21 -2.5(5) . . . . ?
Se2 Ba1 N2 C21 165.3(5) . . . . ?
P1 Ba1 N2 C21 -41.9(5) . . . . ?
P2 Ba1 N2 C21 171.6(7) . . . . ?
O1 Ba1 N2 P2 -10.2(5) . . . . ?
N1 Ba1 N2 P2 122.3(3) . . . . ?
O2 Ba1 N2 P2 -91.7(3) . . . . ?
Se1 Ba1 N2 P2 -174.1(2) . . . . ?
Se2 Ba1 N2 P2 -6.27(19) . . . . ?
P1 Ba1 N2 P2 146.5(2) . . . . ?
C25 C26 C27 C28 2.7(16) . . . . ?
C23 C28 C27 C26 -2.1(15) . . . . ?
C11 C12 C13 C14 1.0(11) . . . . ?
C9 C14 C13 C12 0.3(10) . . . . ?
C29 C34 C33 C32 -0.2(10) . . . . ?
C3 C1 N1 P1 139.7(4) . . . . ?
C2 C1 N1 P1 -96.6(5) . . . . ?
C3 C1 N1 Ba1 -40.3(6) . . . . ?
C2 C1 N1 Ba1 83.3(6) . . . . ?
C9 P1 N1 C1 53.7(5) . . . . ?
C15 P1 N1 C1 -61.2(5) . . . . ?
Se1 P1 N1 C1 177.0(4) . . . . ?
Ba1 P1 N1 C1 180.0(5) . . . . ?
C9 P1 N1 Ba1 -126.3(2) . . . . ?
C15 P1 N1 Ba1 118.8(2) . . . . ?
Se1 P1 N1 Ba1 -3.0(2) . . . . ?
N2 Ba1 N1 C1 -65.2(4) . . . . ?
O1 Ba1 N1 C1 88.4(5) . . . . ?
O2 Ba1 N1 C1 174.9(4) . . . . ?
Se1 Ba1 N1 C1 -177.9(5) . . . . ?
Se2 Ba1 N1 C1 -2.9(5) . . . . ?
P1 Ba1 N1 C1 -180.0(6) . . . . ?
P2 Ba1 N1 C1 -42.3(5) . . . . ?
N2 Ba1 N1 P1 114.8(2) . . . . ?
O1 Ba1 N1 P1 -91.6(3) . . . . ?
O2 Ba1 N1 P1 -5.2(4) . . . . ?
Se1 Ba1 N1 P1 2.06(16) . . . . ?
Se2 Ba1 N1 P1 177.06(14) . . . . ?
P2 Ba1 N1 P1 137.67(19) . . . . ?
C30 C31 C32 C33 -1.9(12) . . . . ?
C34 C33 C32 C31 1.0(11) . . . . ?
C35 C40 C39 C38 1.3(11) . . . . ?
C43 C44 O1 C41 26.2(9) . . . . ?
C43 C44 O1 Ba1 -140.3(6) . . . . ?
N2 Ba1 O1 C44 124.0(6) . . . . ?
N1 Ba1 O1 C44 -8.9(6) . . . . ?
O2 Ba1 O1 C44 -148.4(6) . . . . ?
Se1 Ba1 O1 C44 -70.5(6) . . . . ?
Se2 Ba1 O1 C44 120.6(6) . . . . ?
P1 Ba1 O1 C44 -34.1(6) . . . . ?
P2 Ba1 O1 C44 119.2(5) . . . . ?
N2 Ba1 O1 C41 -38.4(9) . . . . ?
N1 Ba1 O1 C41 -171.3(7) . . . . ?
O2 Ba1 O1 C41 49.3(8) . . . . ?
Se1 Ba1 O1 C41 127.1(7) . . . . ?
Se2 Ba1 O1 C41 -41.8(7) . . . . ?
P1 Ba1 O1 C41 163.5(7) . . . . ?
P2 Ba1 O1 C41 -43.2(8) . . . . ?
C7 C8 C3 C4 -0.7(11) . . . . ?
C7 C8 C3 C1 177.0(7) . . . . ?
C5 C4 C3 C8 1.4(10) . . . . ?
C5 C4 C3 C1 -176.4(6) . . . . ?
N1 C1 C3 C8 -113.3(7) . . . . ?
C2 C1 C3 C8 123.5(7) . . . . ?
N1 C1 C3 C4 64.4(7) . . . . ?
C2 C1 C3 C4 -58.8(7) . . . . ?
C7 C6 C5 C4 -0.4(13) . . . . ?
C3 C4 C5 C6 -0.8(11) . . . . ?
C28 C23 C24 C25 1.0(13) . . . . ?
C21 C23 C24 C25 -178.4(9) . . . . ?
C16 C15 C20 C19 0.3(10) . . . . ?
P1 C15 C20 C19 176.4(5) . . . . ?
C17 C18 C19 C20 -0.4(12) . . . . ?
C15 C20 C19 C18 0.6(11) . . . . ?
N2 Ba1 O2 C48B 86.2(18) . . . . ?
O1 Ba1 O2 C48B -57.2(17) . . . . ?
N1 Ba1 O2 C48B -152.0(17) . . . . ?
Se1 Ba1 O2 C48B -158.4(18) . . . . ?
Se2 Ba1 O2 C48B 26.3(17) . . . . ?
P1 Ba1 O2 C48B -154.4(17) . . . . ?
P2 Ba1 O2 C48B 61.4(18) . . . . ?
N2 Ba1 O2 C45B -152.6(12) . . . . ?
O1 Ba1 O2 C45B 64.0(12) . . . . ?
N1 Ba1 O2 C45B -30.7(12) . . . . ?
Se1 Ba1 O2 C45B -37.1(12) . . . . ?
Se2 Ba1 O2 C45B 147.6(12) . . . . ?
P1 Ba1 O2 C45B -33.1(12) . . . . ?
P2 Ba1 O2 C45B -177.3(12) . . . . ?
N2 Ba1 O2 C48A 49.4(9) . . . . ?
O1 Ba1 O2 C48A -94.0(9) . . . . ?
N1 Ba1 O2 C48A 171.2(8) . . . . ?
Se1 Ba1 O2 C48A 164.9(9) . . . . ?
Se2 Ba1 O2 C48A -10.5(9) . . . . ?
P1 Ba1 O2 C48A 168.8(9) . . . . ?
P2 Ba1 O2 C48A 24.6(9) . . . . ?
N2 Ba1 O2 C45A -106.6(9) . . . . ?
O1 Ba1 O2 C45A 110.0(9) . . . . ?
N1 Ba1 O2 C45A 15.3(10) . . . . ?
Se1 Ba1 O2 C45A 8.9(9) . . . . ?
Se2 Ba1 O2 C45A -166.4(9) . . . . ?
P1 Ba1 O2 C45A 12.9(9) . . . . ?
P2 Ba1 O2 C45A -131.3(9) . . . . ?
C19 C18 C17 C16 -0.7(12) . . . . ?
C18 C17 C16 C15 1.6(10) . . . . ?
C20 C15 C16 C17 -1.4(9) . . . . ?
P1 C15 C16 C17 -177.7(5) . . . . ?
C44 O1 C41 C42 -5.7(10) . . . . ?
Ba1 O1 C41 C42 157.7(6) . . . . ?
C43 C42 C41 O1 -17.1(10) . . . . ?
C38 C37 C36 C35 1.2(13) . . . . ?
C40 C35 C36 C37 -1.7(11) . . . . ?
P2 C35 C36 C37 176.6(7) . . . . ?
C5 C6 C7 C8 1.1(14) . . . . ?
C3 C8 C7 C6 -0.5(14) . . . . ?
C40 C39 C38 C37 -1.8(12) . . . . ?
C36 C37 C38 C39 0.5(14) . . . . ?
C41 C42 C43 C44 32.1(10) . . . . ?
O1 C44 C43 C42 -36.3(10) . . . . ?
C27 C26 C25 C24 -1.6(18) . . . . ?
C23 C24 C25 C26 -0.3(18) . . . . ?
C46A C47 C48A O2 14(2) . . . . ?
C46B C47 C48A O2 -33.4(15) . . . . ?
C48B C47 C48A O2 -64(2) . . . . ?
C48B O2 C48A C47 77(3) . . . . ?
C45B O2 C48A C47 22.8(17) . . . . ?
C45A O2 C48A C47 -15.4(15) . . . . ?
Ba1 O2 C48A C47 -175.9(8) . . . . ?
C48B O2 C45A C46A -19(2) . . . . ?
C45B O2 C45A C46A -88(2) . . . . ?
C48A O2 C45A C46A 12.3(16) . . . . ?
Ba1 O2 C45A C46A 171.4(11) . . . . ?
C48A C47 C46A C45A -6(2) . . . . ?
C46B C47 C46A C45A 81.6(19) . . . . ?
C48B C47 C46A C45A 24(2) . . . . ?
O2 C45A C46A C47 -5(2) . . . . ?
C45B O2 C48B C47 66(2) . . . . ?
C48A O2 C48B C47 -64(2) . . . . ?
C45A O2 C48B C47 32(2) . . . . ?
Ba1 O2 C48B C47 -157.9(10) . . . . ?
C46A C47 C48B O2 -37(3) . . . . ?
C48A C47 C48B O2 75(2) . . . . ?
C46B C47 C48B O2 -74.3(19) . . . . ?
C48B O2 C45B C46B -26.5(18) . . . . ?
C48A O2 C45B C46B -2.4(18) . . . . ?
C45A O2 C45B C46B 89.2(19) . . . . ?
Ba1 O2 C45B C46B -163.0(9) . . . . ?
O2 C45B C46B C47 -17.4(17) . . . . ?
C46A C47 C46B C45B -78(2) . . . . ?
C48A C47 C46B C45B 31.4(15) . . . . ?
C48B C47 C46B C45B 46.3(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        70.86
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.091
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6b_s_isomer
_database_code_depnum_ccdc_archive 'CCDC 1053407'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H54 Ba N2 O2 P2 Se2'
_chemical_formula_sum            'C48 H54 Ba N2 O2 P2 Se2'
_chemical_formula_weight         1048.12
_chemical_absolute_configuration rmad


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.5571(3)
_cell_length_b                   14.6478(3)
_cell_length_c                   14.0913(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.305(3)
_cell_angle_gamma                90
_cell_volume                     2343.16(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8184
_cell_measurement_theta_min      3.0144
_cell_measurement_theta_max      70.9812

_exptl_crystal_description       neddle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_absorpt_coefficient_mu    9.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10629
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         71.12
_reflns_number_total             6444
_reflns_number_gt                6322
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1099P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_number_reflns         6444
_refine_ls_number_parameters     516
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.69807(3) 0.38240(3) 0.28998(3) 0.02493(13) Uani 1 1 d . . .
Se1 Se 0.87709(7) 0.52331(6) 0.24346(7) 0.0307(2) Uani 1 1 d . . .
Se2 Se 0.53357(7) 0.26301(7) 0.38121(7) 0.0365(2) Uani 1 1 d . . .
P2 P 0.70520(16) 0.20462(15) 0.46846(15) 0.0274(4) Uani 1 1 d . . .
P1 P 0.86035(16) 0.41448(13) 0.13622(14) 0.0229(4) Uani 1 1 d . . .
C18 C 1.1248(7) 0.2826(7) 0.0938(7) 0.0376(19) Uani 1 1 d . . .
H18 H 1.1330 0.2522 0.0394 0.045 Uiso 1 1 calc R . .
C36 C 0.6296(8) 0.0224(7) 0.4517(7) 0.0397(19) Uani 1 1 d . . .
H36 H 0.5862 0.0415 0.4875 0.048 Uiso 1 1 calc R . .
C21 C 1.0983(6) 0.3732(6) 0.2554(6) 0.0305(16) Uani 1 1 d . . .
H21 H 1.0897 0.4030 0.3100 0.037 Uiso 1 1 calc R . .
C29 C 0.7390(7) 0.1974(6) 0.6072(6) 0.0283(16) Uani 1 1 d . . .
O2 O 0.4902(6) 0.4605(6) 0.1664(6) 0.060(2) Uani 1 1 d . . .
O1 O 0.6972(7) 0.5273(6) 0.4114(6) 0.0547(18) Uani 1 1 d . . .
C35 C 0.6988(7) 0.0848(6) 0.4307(6) 0.0318(17) Uani 1 1 d . . .
C42 C 0.6697(18) 0.6093(11) 0.5366(15) 0.105(6) Uani 1 1 d . . .
H42A H 0.6062 0.6277 0.5543 0.127 Uiso 1 1 calc R . .
H42B H 0.7411 0.6030 0.6011 0.127 Uiso 1 1 calc R . .
C34 C 0.8095(7) 0.1260(6) 0.6696(6) 0.0319(17) Uani 1 1 d . . .
H34 H 0.8326 0.0789 0.6381 0.038 Uiso 1 1 calc R . .
C30 C 0.7086(10) 0.2666(7) 0.6579(8) 0.046(2) Uani 1 1 d . . .
H30 H 0.6621 0.3147 0.6190 0.055 Uiso 1 1 calc R . .
C37 C 0.6227(9) -0.0683(7) 0.4210(7) 0.046(2) Uani 1 1 d . . .
H37 H 0.5773 -0.1098 0.4377 0.055 Uiso 1 1 calc R . .
C31 C 0.7465(11) 0.2652(7) 0.7656(8) 0.052(3) Uani 1 1 d . . .
H31 H 0.7270 0.3132 0.7985 0.063 Uiso 1 1 calc R . .
C45 C 0.3945(9) 0.4922(9) 0.1857(9) 0.057(3) Uani 1 1 d . . .
H45A H 0.4115 0.5524 0.2174 0.069 Uiso 1 1 calc R . .
H45B H 0.3802 0.4509 0.2328 0.069 Uiso 1 1 calc R . .
C2 C 0.9285(6) 0.2527(6) 0.5157(6) 0.0321(17) Uani 1 1 d . . .
H2 H 0.9456 0.1888 0.5374 0.039 Uiso 1 1 calc R . .
N2 N 0.8009(5) 0.2627(5) 0.4457(5) 0.0326(15) Uani 1 1 d . . .
C22 C 0.9965(8) 0.2803(9) 0.4524(7) 0.050(3) Uani 1 1 d . . .
H22A H 0.9679 0.2461 0.3882 0.075 Uiso 1 1 calc R . .
H22B H 1.0788 0.2678 0.4927 0.075 Uiso 1 1 calc R . .
H22C H 0.9857 0.3443 0.4367 0.075 Uiso 1 1 calc R . .
C32 C 0.8118(10) 0.1944(7) 0.8238(7) 0.046(2) Uani 1 1 d . . .
H32 H 0.8344 0.1930 0.8958 0.055 Uiso 1 1 calc R . .
C11 C 0.6791(8) 0.4447(6) -0.0597(6) 0.0361(19) Uani 1 1 d . . .
H11 H 0.6343 0.4120 -0.0332 0.043 Uiso 1 1 calc R . .
C13 C 0.6921(11) 0.5292(8) -0.1994(7) 0.057(3) Uani 1 1 d . . .
H13 H 0.6570 0.5525 -0.2672 0.068 Uiso 1 1 calc R . .
C28 C 1.0372(10) 0.2803(8) 0.7111(7) 0.054(3) Uani 1 1 d . . .
H28 H 1.0632 0.2201 0.7180 0.065 Uiso 1 1 calc R . .
C3 C 0.8453(8) 0.1745(6) 0.1498(7) 0.0366(19) Uani 1 1 d . . .
H3A H 0.9249 0.1959 0.1748 0.055 Uiso 1 1 calc R . .
H3B H 0.8347 0.1219 0.1061 0.055 Uiso 1 1 calc R . .
H3C H 0.8293 0.1585 0.2085 0.055 Uiso 1 1 calc R . .
C10 C 0.7988(7) 0.4581(6) 0.0019(6) 0.0282(16) Uani 1 1 d . . .
C20 C 1.2038(7) 0.3295(7) 0.2735(7) 0.039(2) Uani 1 1 d . . .
H20 H 1.2661 0.3315 0.3400 0.047 Uiso 1 1 calc R . .
C19 C 1.2171(7) 0.2832(7) 0.1933(7) 0.041(2) Uani 1 1 d . . .
H19 H 1.2870 0.2529 0.2062 0.049 Uiso 1 1 calc R . .
C9 C 0.5883(8) 0.1977(6) 0.1216(7) 0.0376(19) Uani 1 1 d . . .
H9 H 0.6386 0.1957 0.1928 0.045 Uiso 1 1 calc R . .
C25 C 0.9674(11) 0.4566(10) 0.6977(11) 0.078(4) Uani 1 1 d . . .
H25 H 0.9441 0.5173 0.6926 0.094 Uiso 1 1 calc R . .
C26 C 1.0354(11) 0.4200(11) 0.7941(10) 0.066(3) Uani 1 1 d . . .
H26 H 1.0570 0.4550 0.8546 0.079 Uiso 1 1 calc R . .
C39 C 0.7567(12) -0.0355(9) 0.3452(9) 0.064(3) Uani 1 1 d . . .
H39 H 0.7994 -0.0553 0.3090 0.076 Uiso 1 1 calc R . .
C5 C 0.5533(9) 0.2236(7) -0.0550(7) 0.045(2) Uani 1 1 d . . .
H5 H 0.5797 0.2399 -0.1050 0.055 Uiso 1 1 calc R . .
C7 C 0.3942(10) 0.1785(8) -0.0171(12) 0.066(4) Uani 1 1 d . . .
H7 H 0.3151 0.1643 -0.0386 0.079 Uiso 1 1 calc R . .
C27 C 1.0702(12) 0.3331(9) 0.7998(8) 0.068(4) Uani 1 1 d . . .
H27 H 1.1175 0.3079 0.8649 0.082 Uiso 1 1 calc R . .
C4 C 0.6328(7) 0.2226(6) 0.0482(6) 0.0331(18) Uani 1 1 d . . .
C43 C 0.685(3) 0.6717(12) 0.473(3) 0.24(2) Uani 1 1 d . . .
H43A H 0.7408 0.7183 0.5139 0.291 Uiso 1 1 calc R . .
H43B H 0.6110 0.7007 0.4286 0.291 Uiso 1 1 calc R . .
C15 C 0.8647(9) 0.5106(7) -0.0373(7) 0.041(2) Uani 1 1 d . . .
H15 H 0.9439 0.5225 0.0043 0.049 Uiso 1 1 calc R . .
C33 C 0.8446(8) 0.1248(7) 0.7760(6) 0.040(2) Uani 1 1 d . . .
H33 H 0.8905 0.0769 0.8160 0.048 Uiso 1 1 calc R . .
C6 C 0.4350(10) 0.2016(8) -0.0890(9) 0.059(3) Uani 1 1 d . . .
H6 H 0.3844 0.2026 -0.1601 0.071 Uiso 1 1 calc R . .
C8 C 0.4706(10) 0.1764(7) 0.0879(10) 0.053(3) Uani 1 1 d . . .
H8 H 0.4425 0.1603 0.1369 0.063 Uiso 1 1 calc R . .
C24 C 0.9330(10) 0.4045(9) 0.6076(9) 0.067(3) Uani 1 1 d . . .
H24 H 0.8864 0.4306 0.5428 0.080 Uiso 1 1 calc R . .
C23 C 0.9673(7) 0.3131(6) 0.6127(6) 0.0327(18) Uani 1 1 d . . .
C12 C 0.6261(10) 0.4804(8) -0.1613(7) 0.050(3) Uani 1 1 d . . .
H12 H 0.5462 0.4710 -0.2028 0.060 Uiso 1 1 calc R . .
C38 C 0.6841(11) -0.0956(8) 0.3654(8) 0.061(3) Uani 1 1 d . . .
H38 H 0.6768 -0.1554 0.3411 0.073 Uiso 1 1 calc R . .
C17 C 1.0196(7) 0.3275(6) 0.0749(6) 0.0293(16) Uani 1 1 d . . .
H17 H 0.9584 0.3274 0.0077 0.035 Uiso 1 1 calc R . .
C16 C 1.0058(6) 0.3721(5) 0.1552(5) 0.0238(15) Uani 1 1 d . . .
C40 C 0.7660(9) 0.0556(8) 0.3795(7) 0.047(2) Uani 1 1 d . . .
H40 H 0.8166 0.0959 0.3681 0.056 Uiso 1 1 calc R . .
C46 C 0.2881(9) 0.4957(9) 0.0803(9) 0.057(3) Uani 1 1 d . . .
H46A H 0.2188 0.4714 0.0851 0.068 Uiso 1 1 calc R . .
H46B H 0.2721 0.5577 0.0537 0.068 Uiso 1 1 calc R . .
C41 C 0.6416(17) 0.5250(11) 0.4807(17) 0.117(8) Uani 1 1 d . . .
H41A H 0.6708 0.4739 0.5288 0.140 Uiso 1 1 calc R . .
H41B H 0.5570 0.5186 0.4414 0.140 Uiso 1 1 calc R . .
C44 C 0.733(3) 0.6169(9) 0.4088(18) 0.165(13) Uani 1 1 d . . .
H44A H 0.7007 0.6393 0.3372 0.198 Uiso 1 1 calc R . .
H44B H 0.8178 0.6209 0.4388 0.198 Uiso 1 1 calc R . .
C47 C 0.3239(10) 0.4371(10) 0.0120(10) 0.065(3) Uani 1 1 d . . .
H47A H 0.2846 0.4557 -0.0609 0.078 Uiso 1 1 calc R . .
H47B H 0.3069 0.3732 0.0177 0.078 Uiso 1 1 calc R . .
N1 N 0.7804(5) 0.3347(4) 0.1491(5) 0.0249(13) Uani 1 1 d . . .
C48 C 0.4541(10) 0.4537(9) 0.0559(9) 0.062(3) Uani 1 1 d . . .
H48A H 0.4937 0.4034 0.0394 0.074 Uiso 1 1 calc R . .
H48B H 0.4709 0.5097 0.0282 0.074 Uiso 1 1 calc R . .
C14 C 0.8107(11) 0.5442(7) -0.1381(9) 0.055(3) Uani 1 1 d . . .
H14 H 0.8545 0.5775 -0.1652 0.066 Uiso 1 1 calc R . .
C1 C 0.7604(7) 0.2502(5) 0.0861(6) 0.0272(15) Uani 1 1 d . . .
H1 H 0.7753 0.2636 0.0246 0.033 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 N2 2.672(7) . ?
Ba1 N1 2.693(6) . ?
Ba1 O2 2.696(7) . ?
Ba1 O1 2.729(7) . ?
Ba1 Se1 3.3172(9) . ?
Ba1 Se2 3.3537(9) . ?
Ba1 P1 3.5837(18) . ?
Ba1 P2 3.595(2) . ?
Se1 P1 2.144(2) . ?
Se2 P2 2.150(2) . ?
P2 N2 1.612(7) . ?
P2 C29 1.817(8) . ?
P2 C35 1.826(9) . ?
P1 N1 1.601(6) . ?
P1 C10 1.826(8) . ?
P1 C16 1.837(7) . ?
C18 C19 1.385(12) . ?
C18 C17 1.395(11) . ?
C18 H18 0.9300 . ?
C36 C35 1.379(13) . ?
C36 C37 1.388(14) . ?
C36 H36 0.9300 . ?
C21 C16 1.393(9) . ?
C21 C20 1.394(12) . ?
C21 H21 0.9300 . ?
C29 C30 1.384(12) . ?
C29 C34 1.410(12) . ?
O2 C45 1.417(12) . ?
O2 C48 1.428(13) . ?
O1 C44 1.391(16) . ?
O1 C41 1.422(14) . ?
C35 C40 1.391(12) . ?
C42 C43 1.35(3) . ?
C42 C41 1.43(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C34 C33 1.370(11) . ?
C34 H34 0.9300 . ?
C30 C31 1.383(13) . ?
C30 H30 0.9300 . ?
C37 C38 1.372(16) . ?
C37 H37 0.9300 . ?
C31 C32 1.358(15) . ?
C31 H31 0.9300 . ?
C45 C46 1.516(14) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C2 N2 1.486(9) . ?
C2 C23 1.523(12) . ?
C2 C22 1.530(11) . ?
C2 H2 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C32 C33 1.379(14) . ?
C32 H32 0.9300 . ?
C11 C10 1.392(12) . ?
C11 C12 1.396(12) . ?
C11 H11 0.9300 . ?
C13 C12 1.367(17) . ?
C13 C14 1.383(17) . ?
C13 H13 0.9300 . ?
C28 C23 1.372(12) . ?
C28 C27 1.375(16) . ?
C28 H28 0.9300 . ?
C3 C1 1.534(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C10 C15 1.404(12) . ?
C20 C19 1.388(13) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C9 C8 1.381(14) . ?
C9 C4 1.417(11) . ?
C9 H9 0.9300 . ?
C25 C26 1.367(19) . ?
C25 C24 1.382(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.338(19) . ?
C26 H26 0.9300 . ?
C39 C38 1.381(18) . ?
C39 C40 1.408(17) . ?
C39 H39 0.9300 . ?
C5 C4 1.367(12) . ?
C5 C6 1.390(14) . ?
C5 H5 0.9300 . ?
C7 C6 1.359(18) . ?
C7 C8 1.377(18) . ?
C7 H7 0.9300 . ?
C27 H27 0.9300 . ?
C4 C1 1.511(11) . ?
C43 C44 1.513(18) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C15 C14 1.377(13) . ?
C15 H15 0.9300 . ?
C33 H33 0.9300 . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C24 C23 1.399(15) . ?
C24 H24 0.9300 . ?
C12 H12 0.9300 . ?
C38 H38 0.9300 . ?
C17 C16 1.381(10) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C46 C47 1.495(16) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C47 C48 1.500(16) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
N1 C1 1.481(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C14 H14 0.9300 . ?
C1 H1 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ba1 N1 103.4(2) . . ?
N2 Ba1 O2 143.5(2) . . ?
N1 Ba1 O2 101.8(2) . . ?
N2 Ba1 O1 97.2(2) . . ?
N1 Ba1 O1 140.3(2) . . ?
O2 Ba1 O1 79.2(3) . . ?
N2 Ba1 Se1 116.12(14) . . ?
N1 Ba1 Se1 60.64(13) . . ?
O2 Ba1 Se1 99.17(18) . . ?
O1 Ba1 Se1 79.90(16) . . ?
N2 Ba1 Se2 60.23(14) . . ?
N1 Ba1 Se2 129.84(13) . . ?
O2 Ba1 Se2 83.32(17) . . ?
O1 Ba1 Se2 89.83(17) . . ?
Se1 Ba1 Se2 168.72(3) . . ?
N2 Ba1 P1 112.49(14) . . ?
N1 Ba1 P1 24.73(13) . . ?
O2 Ba1 P1 101.42(16) . . ?
O1 Ba1 P1 115.64(17) . . ?
Se1 Ba1 P1 35.94(3) . . ?
Se2 Ba1 P1 154.51(4) . . ?
N2 Ba1 P2 24.63(14) . . ?
N1 Ba1 P2 115.15(14) . . ?
O2 Ba1 P2 119.13(17) . . ?
O1 Ba1 P2 97.50(17) . . ?
Se1 Ba1 P2 140.60(3) . . ?
Se2 Ba1 P2 35.84(3) . . ?
P1 Ba1 P2 131.87(4) . . ?
P1 Se1 Ba1 78.82(5) . . ?
P2 Se2 Ba1 78.20(6) . . ?
N2 P2 C29 113.1(3) . . ?
N2 P2 C35 113.1(4) . . ?
C29 P2 C35 102.6(4) . . ?
N2 P2 Se2 109.1(3) . . ?
C29 P2 Se2 110.8(3) . . ?
C35 P2 Se2 107.9(3) . . ?
N2 P2 Ba1 43.7(2) . . ?
C29 P2 Ba1 136.0(3) . . ?
C35 P2 Ba1 120.5(2) . . ?
Se2 P2 Ba1 65.96(6) . . ?
N1 P1 C10 111.4(4) . . ?
N1 P1 C16 111.7(3) . . ?
C10 P1 C16 102.9(3) . . ?
N1 P1 Se1 109.9(2) . . ?
C10 P1 Se1 109.9(3) . . ?
C16 P1 Se1 110.9(2) . . ?
N1 P1 Ba1 44.7(2) . . ?
C10 P1 Ba1 125.0(3) . . ?
C16 P1 Ba1 130.9(2) . . ?
Se1 P1 Ba1 65.24(5) . . ?
C19 C18 C17 120.3(8) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C35 C36 C37 121.9(9) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C16 C21 C20 119.7(7) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C30 C29 C34 117.3(7) . . ?
C30 C29 P2 121.6(7) . . ?
C34 C29 P2 120.7(6) . . ?
C45 O2 C48 109.4(8) . . ?
C45 O2 Ba1 132.9(6) . . ?
C48 O2 Ba1 116.3(6) . . ?
C44 O1 C41 107.3(9) . . ?
C44 O1 Ba1 129.1(7) . . ?
C41 O1 Ba1 123.1(7) . . ?
C36 C35 C40 119.0(9) . . ?
C36 C35 P2 121.9(7) . . ?
C40 C35 P2 119.1(7) . . ?
C43 C42 C41 107.0(16) . . ?
C43 C42 H42A 110.3 . . ?
C41 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
C33 C34 C29 121.0(8) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C31 C30 C29 121.0(9) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C38 C37 C36 118.8(10) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C32 C31 C30 120.6(9) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
O2 C45 C46 106.7(9) . . ?
O2 C45 H45A 110.4 . . ?
C46 C45 H45A 110.4 . . ?
O2 C45 H45B 110.4 . . ?
C46 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
N2 C2 C23 112.3(7) . . ?
N2 C2 C22 107.4(7) . . ?
C23 C2 C22 109.0(7) . . ?
N2 C2 H2 109.4 . . ?
C23 C2 H2 109.4 . . ?
C22 C2 H2 109.4 . . ?
C2 N2 P2 120.0(6) . . ?
C2 N2 Ba1 127.9(5) . . ?
P2 N2 Ba1 111.7(3) . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C32 C33 120.0(8) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C10 C11 C12 120.1(9) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C12 C13 C14 120.7(9) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C23 C28 C27 122.4(11) . . ?
C23 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C11 C10 C15 119.5(8) . . ?
C11 C10 P1 117.6(6) . . ?
C15 C10 P1 122.7(7) . . ?
C19 C20 C21 120.7(8) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C18 C19 C20 119.2(8) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C8 C9 C4 120.3(9) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C26 C25 C24 120.9(13) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 118.8(12) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C38 C39 C40 119.9(10) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C4 C5 C6 123.4(10) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C6 C7 C8 119.7(10) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C26 C27 C28 121.1(11) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C5 C4 C9 116.2(8) . . ?
C5 C4 C1 123.7(8) . . ?
C9 C4 C1 120.0(7) . . ?
C42 C43 C44 104.0(15) . . ?
C42 C43 H43A 111.0 . . ?
C44 C43 H43A 111.0 . . ?
C42 C43 H43B 111.0 . . ?
C44 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
C14 C15 C10 119.3(10) . . ?
C14 C15 H15 120.4 . . ?
C10 C15 H15 120.4 . . ?
C34 C33 C32 120.1(9) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C7 C6 C5 119.3(10) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C7 C8 C9 121.1(10) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C25 C24 C23 120.8(11) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C28 C23 C24 115.9(10) . . ?
C28 C23 C2 121.6(9) . . ?
C24 C23 C2 122.4(8) . . ?
C13 C12 C11 119.6(10) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C37 C38 C39 120.9(11) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C16 C17 C18 120.4(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C16 C21 119.6(7) . . ?
C17 C16 P1 120.4(5) . . ?
C21 C16 P1 119.4(6) . . ?
C35 C40 C39 119.4(10) . . ?
C35 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C47 C46 C45 103.2(9) . . ?
C47 C46 H46A 111.1 . . ?
C45 C46 H46A 111.1 . . ?
C47 C46 H46B 111.1 . . ?
C45 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
O1 C41 C42 106.3(11) . . ?
O1 C41 H41A 110.5 . . ?
C42 C41 H41A 110.5 . . ?
O1 C41 H41B 110.5 . . ?
C42 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
O1 C44 C43 105.8(12) . . ?
O1 C44 H44A 110.6 . . ?
C43 C44 H44A 110.6 . . ?
O1 C44 H44B 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
C46 C47 C48 102.5(10) . . ?
C46 C47 H47A 111.3 . . ?
C48 C47 H47A 111.3 . . ?
C46 C47 H47B 111.3 . . ?
C48 C47 H47B 111.3 . . ?
H47A C47 H47B 109.2 . . ?
C1 N1 P1 119.7(5) . . ?
C1 N1 Ba1 129.7(4) . . ?
P1 N1 Ba1 110.6(3) . . ?
O2 C48 C47 104.0(9) . . ?
O2 C48 H48A 111.0 . . ?
C47 C48 H48A 111.0 . . ?
O2 C48 H48B 111.0 . . ?
C47 C48 H48B 111.0 . . ?
H48A C48 H48B 109.0 . . ?
C15 C14 C13 120.7(10) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
N1 C1 C4 108.6(6) . . ?
N1 C1 C3 110.8(6) . . ?
C4 C1 C3 112.3(7) . . ?
N1 C1 H1 108.4 . . ?
C4 C1 H1 108.4 . . ?
C3 C1 H1 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ba1 Se1 P1 92.83(18) . . . . ?
N1 Ba1 Se1 P1 1.67(16) . . . . ?
O2 Ba1 Se1 P1 -96.83(19) . . . . ?
O1 Ba1 Se1 P1 -174.01(18) . . . . ?
Se2 Ba1 Se1 P1 161.23(13) . . . . ?
P2 Ba1 Se1 P1 96.45(8) . . . . ?
N2 Ba1 Se2 P2 -4.68(19) . . . . ?
N1 Ba1 Se2 P2 77.88(18) . . . . ?
O2 Ba1 Se2 P2 177.8(2) . . . . ?
O1 Ba1 Se2 P2 -103.11(18) . . . . ?
Se1 Ba1 Se2 P2 -78.77(14) . . . . ?
P1 Ba1 Se2 P2 75.20(10) . . . . ?
Ba1 Se2 P2 N2 7.1(3) . . . . ?
Ba1 Se2 P2 C29 132.3(3) . . . . ?
Ba1 Se2 P2 C35 -116.1(3) . . . . ?
N1 Ba1 P2 N2 65.8(4) . . . . ?
O2 Ba1 P2 N2 -172.8(4) . . . . ?
O1 Ba1 P2 N2 -91.0(4) . . . . ?
Se1 Ba1 P2 N2 -7.8(4) . . . . ?
Se2 Ba1 P2 N2 -170.2(4) . . . . ?
P1 Ba1 P2 N2 43.8(4) . . . . ?
N2 Ba1 P2 C29 74.7(5) . . . . ?
N1 Ba1 P2 C29 140.5(4) . . . . ?
O2 Ba1 P2 C29 -98.1(4) . . . . ?
O1 Ba1 P2 C29 -16.3(4) . . . . ?
Se1 Ba1 P2 C29 66.9(4) . . . . ?
Se2 Ba1 P2 C29 -95.6(4) . . . . ?
P1 Ba1 P2 C29 118.4(4) . . . . ?
N2 Ba1 P2 C35 -92.4(5) . . . . ?
N1 Ba1 P2 C35 -26.6(3) . . . . ?
O2 Ba1 P2 C35 94.8(4) . . . . ?
O1 Ba1 P2 C35 176.6(3) . . . . ?
Se1 Ba1 P2 C35 -100.2(3) . . . . ?
Se2 Ba1 P2 C35 97.3(3) . . . . ?
P1 Ba1 P2 C35 -48.7(3) . . . . ?
N2 Ba1 P2 Se2 170.2(4) . . . . ?
N1 Ba1 P2 Se2 -123.97(15) . . . . ?
O2 Ba1 P2 Se2 -2.6(2) . . . . ?
O1 Ba1 P2 Se2 79.21(17) . . . . ?
Se1 Ba1 P2 Se2 162.41(4) . . . . ?
P1 Ba1 P2 Se2 -146.04(6) . . . . ?
Ba1 Se1 P1 N1 -2.6(2) . . . . ?
Ba1 Se1 P1 C10 120.4(3) . . . . ?
Ba1 Se1 P1 C16 -126.6(3) . . . . ?
N2 Ba1 P1 N1 72.6(4) . . . . ?
O2 Ba1 P1 N1 -93.6(4) . . . . ?
O1 Ba1 P1 N1 -176.9(4) . . . . ?
Se1 Ba1 P1 N1 176.5(3) . . . . ?
Se2 Ba1 P1 N1 4.9(3) . . . . ?
P2 Ba1 P1 N1 54.4(3) . . . . ?
N2 Ba1 P1 C10 158.3(4) . . . . ?
N1 Ba1 P1 C10 85.7(5) . . . . ?
O2 Ba1 P1 C10 -7.8(4) . . . . ?
O1 Ba1 P1 C10 -91.2(4) . . . . ?
Se1 Ba1 P1 C10 -97.8(3) . . . . ?
Se2 Ba1 P1 C10 90.7(3) . . . . ?
P2 Ba1 P1 C10 140.1(3) . . . . ?
N2 Ba1 P1 C16 -7.0(4) . . . . ?
N1 Ba1 P1 C16 -79.6(4) . . . . ?
O2 Ba1 P1 C16 -173.2(4) . . . . ?
O1 Ba1 P1 C16 103.4(4) . . . . ?
Se1 Ba1 P1 C16 96.9(3) . . . . ?
Se2 Ba1 P1 C16 -74.7(3) . . . . ?
P2 Ba1 P1 C16 -25.2(3) . . . . ?
N2 Ba1 P1 Se1 -103.93(17) . . . . ?
N1 Ba1 P1 Se1 -176.5(3) . . . . ?
O2 Ba1 P1 Se1 89.9(2) . . . . ?
O1 Ba1 P1 Se1 6.54(19) . . . . ?
Se2 Ba1 P1 Se1 -171.59(6) . . . . ?
P2 Ba1 P1 Se1 -122.11(6) . . . . ?
N2 P2 C29 C30 83.0(8) . . . . ?
C35 P2 C29 C30 -154.8(8) . . . . ?
Se2 P2 C29 C30 -39.8(8) . . . . ?
Ba1 P2 C29 C30 36.6(9) . . . . ?
N2 P2 C29 C34 -89.5(7) . . . . ?
C35 P2 C29 C34 32.8(7) . . . . ?
Se2 P2 C29 C34 147.7(6) . . . . ?
Ba1 P2 C29 C34 -135.9(6) . . . . ?
N2 Ba1 O2 C45 39.2(12) . . . . ?
N1 Ba1 O2 C45 172.1(10) . . . . ?
O1 Ba1 O2 C45 -48.4(10) . . . . ?
Se1 Ba1 O2 C45 -126.2(10) . . . . ?
Se2 Ba1 O2 C45 42.7(10) . . . . ?
P1 Ba1 O2 C45 -162.7(10) . . . . ?
P2 Ba1 O2 C45 44.2(11) . . . . ?
N2 Ba1 O2 C48 -125.7(7) . . . . ?
N1 Ba1 O2 C48 7.3(8) . . . . ?
O1 Ba1 O2 C48 146.8(8) . . . . ?
Se1 Ba1 O2 C48 69.0(8) . . . . ?
Se2 Ba1 O2 C48 -122.1(8) . . . . ?
P1 Ba1 O2 C48 32.5(8) . . . . ?
P2 Ba1 O2 C48 -120.6(7) . . . . ?
N2 Ba1 O1 C44 131.8(18) . . . . ?
N1 Ba1 O1 C44 10.6(19) . . . . ?
O2 Ba1 O1 C44 -85.0(18) . . . . ?
Se1 Ba1 O1 C44 16.5(18) . . . . ?
Se2 Ba1 O1 C44 -168.2(18) . . . . ?
P1 Ba1 O1 C44 12.6(18) . . . . ?
P2 Ba1 O1 C44 156.7(18) . . . . ?
N2 Ba1 O1 C41 -57.9(13) . . . . ?
N1 Ba1 O1 C41 -179.1(12) . . . . ?
O2 Ba1 O1 C41 85.3(13) . . . . ?
Se1 Ba1 O1 C41 -173.3(13) . . . . ?
Se2 Ba1 O1 C41 2.0(13) . . . . ?
P1 Ba1 O1 C41 -177.1(12) . . . . ?
P2 Ba1 O1 C41 -33.1(13) . . . . ?
C37 C36 C35 C40 -1.6(13) . . . . ?
C37 C36 C35 P2 178.6(7) . . . . ?
N2 P2 C35 C36 174.6(7) . . . . ?
C29 P2 C35 C36 52.3(8) . . . . ?
Se2 P2 C35 C36 -64.7(7) . . . . ?
Ba1 P2 C35 C36 -136.8(6) . . . . ?
N2 P2 C35 C40 -5.2(8) . . . . ?
C29 P2 C35 C40 -127.5(7) . . . . ?
Se2 P2 C35 C40 115.5(6) . . . . ?
Ba1 P2 C35 C40 43.4(8) . . . . ?
C30 C29 C34 C33 1.0(12) . . . . ?
P2 C29 C34 C33 173.8(7) . . . . ?
C34 C29 C30 C31 0.1(14) . . . . ?
P2 C29 C30 C31 -172.5(8) . . . . ?
C35 C36 C37 C38 -1.9(14) . . . . ?
C29 C30 C31 C32 -1.9(17) . . . . ?
C48 O2 C45 C46 6.3(13) . . . . ?
Ba1 O2 C45 C46 -159.3(8) . . . . ?
C23 C2 N2 P2 -84.1(8) . . . . ?
C22 C2 N2 P2 156.0(7) . . . . ?
C23 C2 N2 Ba1 88.4(7) . . . . ?
C22 C2 N2 Ba1 -31.4(10) . . . . ?
C29 P2 N2 C2 40.4(8) . . . . ?
C35 P2 N2 C2 -75.7(7) . . . . ?
Se2 P2 N2 C2 164.2(6) . . . . ?
Ba1 P2 N2 C2 173.7(9) . . . . ?
C29 P2 N2 Ba1 -133.2(4) . . . . ?
C35 P2 N2 Ba1 110.6(4) . . . . ?
Se2 P2 N2 Ba1 -9.5(4) . . . . ?
N1 Ba1 N2 C2 65.1(7) . . . . ?
O2 Ba1 N2 C2 -162.4(6) . . . . ?
O1 Ba1 N2 C2 -80.8(7) . . . . ?
Se1 Ba1 N2 C2 1.5(7) . . . . ?
Se2 Ba1 N2 C2 -166.4(7) . . . . ?
P1 Ba1 N2 C2 40.9(7) . . . . ?
P2 Ba1 N2 C2 -173.0(9) . . . . ?
N1 Ba1 N2 P2 -121.9(4) . . . . ?
O2 Ba1 N2 P2 10.7(6) . . . . ?
O1 Ba1 N2 P2 92.2(4) . . . . ?
Se1 Ba1 N2 P2 174.5(3) . . . . ?
Se2 Ba1 N2 P2 6.6(3) . . . . ?
P1 Ba1 N2 P2 -146.1(3) . . . . ?
C30 C31 C32 C33 2.4(17) . . . . ?
C12 C11 C10 C15 2.5(13) . . . . ?
C12 C11 C10 P1 177.0(7) . . . . ?
N1 P1 C10 C11 22.3(8) . . . . ?
C16 P1 C10 C11 142.1(7) . . . . ?
Se1 P1 C10 C11 -99.7(7) . . . . ?
Ba1 P1 C10 C11 -26.6(8) . . . . ?
N1 P1 C10 C15 -163.4(7) . . . . ?
C16 P1 C10 C15 -43.6(8) . . . . ?
Se1 P1 C10 C15 74.6(7) . . . . ?
Ba1 P1 C10 C15 147.7(6) . . . . ?
C16 C21 C20 C19 -1.4(14) . . . . ?
C17 C18 C19 C20 -0.6(15) . . . . ?
C21 C20 C19 C18 1.6(15) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C23 C28 C27 C26 0(2) . . . . ?
C6 C5 C4 C9 -0.3(15) . . . . ?
C6 C5 C4 C1 -177.4(9) . . . . ?
C8 C9 C4 C5 -0.1(13) . . . . ?
C8 C9 C4 C1 177.1(8) . . . . ?
C41 C42 C43 C44 -31(3) . . . . ?
C11 C10 C15 C14 -3.1(13) . . . . ?
P1 C10 C15 C14 -177.3(7) . . . . ?
C29 C34 C33 C32 -0.5(13) . . . . ?
C31 C32 C33 C34 -1.2(15) . . . . ?
C8 C7 C6 C5 -0.7(18) . . . . ?
C4 C5 C6 C7 0.7(18) . . . . ?
C6 C7 C8 C9 0.3(17) . . . . ?
C4 C9 C8 C7 0.1(15) . . . . ?
C26 C25 C24 C23 0(2) . . . . ?
C27 C28 C23 C24 1.2(16) . . . . ?
C27 C28 C23 C2 -178.0(10) . . . . ?
C25 C24 C23 C28 -0.9(18) . . . . ?
C25 C24 C23 C2 178.3(11) . . . . ?
N2 C2 C23 C28 134.1(9) . . . . ?
C22 C2 C23 C28 -107.0(10) . . . . ?
N2 C2 C23 C24 -45.0(12) . . . . ?
C22 C2 C23 C24 73.9(11) . . . . ?
C14 C13 C12 C11 -0.5(16) . . . . ?
C10 C11 C12 C13 -0.7(14) . . . . ?
C36 C37 C38 C39 3.5(16) . . . . ?
C40 C39 C38 C37 -1.6(18) . . . . ?
C19 C18 C17 C16 -0.7(14) . . . . ?
C18 C17 C16 C21 0.9(12) . . . . ?
C18 C17 C16 P1 -169.7(7) . . . . ?
C20 C21 C16 C17 0.2(12) . . . . ?
C20 C21 C16 P1 170.8(7) . . . . ?
N1 P1 C16 C17 80.3(7) . . . . ?
C10 P1 C16 C17 -39.3(7) . . . . ?
Se1 P1 C16 C17 -156.8(6) . . . . ?
Ba1 P1 C16 C17 128.5(6) . . . . ?
N1 P1 C16 C21 -90.3(7) . . . . ?
C10 P1 C16 C21 150.1(7) . . . . ?
Se1 P1 C16 C21 32.7(7) . . . . ?
Ba1 P1 C16 C21 -42.1(8) . . . . ?
C36 C35 C40 C39 3.6(13) . . . . ?
P2 C35 C40 C39 -176.6(8) . . . . ?
C38 C39 C40 C35 -2.0(16) . . . . ?
O2 C45 C46 C47 17.4(14) . . . . ?
C44 O1 C41 C42 -13(2) . . . . ?
Ba1 O1 C41 C42 174.6(12) . . . . ?
C43 C42 C41 O1 29(3) . . . . ?
C41 O1 C44 C43 -5(3) . . . . ?
Ba1 O1 C44 C43 166.3(18) . . . . ?
C42 C43 C44 O1 23(4) . . . . ?
C45 C46 C47 C48 -33.1(13) . . . . ?
C10 P1 N1 C1 60.4(6) . . . . ?
C16 P1 N1 C1 -54.0(6) . . . . ?
Se1 P1 N1 C1 -177.5(5) . . . . ?
Ba1 P1 N1 C1 179.2(7) . . . . ?
C10 P1 N1 Ba1 -118.7(3) . . . . ?
C16 P1 N1 Ba1 126.8(3) . . . . ?
Se1 P1 N1 Ba1 3.4(3) . . . . ?
N2 Ba1 N1 C1 65.9(6) . . . . ?
O2 Ba1 N1 C1 -87.4(6) . . . . ?
O1 Ba1 N1 C1 -174.7(5) . . . . ?
Se1 Ba1 N1 C1 178.6(6) . . . . ?
Se2 Ba1 N1 C1 3.7(7) . . . . ?
P1 Ba1 N1 C1 -179.1(8) . . . . ?
P2 Ba1 N1 C1 42.9(6) . . . . ?
N2 Ba1 N1 P1 -115.0(3) . . . . ?
O2 Ba1 N1 P1 91.6(4) . . . . ?
O1 Ba1 N1 P1 4.3(5) . . . . ?
Se1 Ba1 N1 P1 -2.3(2) . . . . ?
Se2 Ba1 N1 P1 -177.24(19) . . . . ?
P2 Ba1 N1 P1 -138.0(3) . . . . ?
C45 O2 C48 C47 -27.5(13) . . . . ?
Ba1 O2 C48 C47 140.8(8) . . . . ?
C46 C47 C48 O2 37.5(13) . . . . ?
C10 C15 C14 C13 2.0(15) . . . . ?
C12 C13 C14 C15 -0.2(16) . . . . ?
P1 N1 C1 C4 -138.7(6) . . . . ?
Ba1 N1 C1 C4 40.2(8) . . . . ?
P1 N1 C1 C3 97.5(7) . . . . ?
Ba1 N1 C1 C3 -83.5(7) . . . . ?
C5 C4 C1 N1 113.3(9) . . . . ?
C9 C4 C1 N1 -63.7(9) . . . . ?
C5 C4 C1 C3 -123.9(9) . . . . ?
C9 C4 C1 C3 59.1(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        71.12
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.568
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.116
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7a
_database_code_depnum_ccdc_archive 'CCDC 1053408'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H23 B N P'
_chemical_formula_sum            'C20 H23 B N P'
_chemical_formula_weight         319.17
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.3581(10)
_cell_length_b                   6.1729(5)
_cell_length_c                   13.3347(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.752(8)
_cell_angle_gamma                90
_cell_volume                     934.85(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1335
_cell_measurement_theta_min      3.3133
_cell_measurement_theta_max      70.5600

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             340
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3685
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         70.69
_reflns_number_total             2609
_reflns_number_gt                2231
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0630P)²+0.0276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_number_reflns         2609
_refine_ls_number_parameters     211
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.77757(7) 0.11525(17) 0.81488(6) 0.0522(2) Uani 1 1 d . . .
N1 N 0.8874(2) 0.2849(5) 0.8030(2) 0.0593(8) Uani 1 1 d . . .
H1 H 0.8700 0.4186 0.7925 0.071 Uiso 1 1 calc R . .
B1 B 0.8199(5) -0.1809(8) 0.7926(3) 0.0730(12) Uani 1 1 d . . .
H1A H 0.8553 -0.1948 0.7279 0.110 Uiso 1 1 calc R . .
H1B H 0.7506 -0.2699 0.7951 0.110 Uiso 1 1 calc R . .
H1C H 0.8749 -0.2267 0.8436 0.110 Uiso 1 1 calc R . .
C1 C 1.0128(3) 0.2289(7) 0.8084(2) 0.0590(9) Uani 1 1 d . . .
H1D H 1.0187 0.0710 0.8143 0.071 Uiso 1 1 calc R . .
C2 C 1.0675(4) 0.3279(9) 0.9035(3) 0.0847(13) Uani 1 1 d . . .
H2A H 1.0595 0.4826 0.9012 0.127 Uiso 1 1 calc R . .
H2B H 1.1495 0.2904 0.9075 0.127 Uiso 1 1 calc R . .
H2C H 1.0279 0.2726 0.9613 0.127 Uiso 1 1 calc R . .
C3 C 1.0730(3) 0.2959(7) 0.7113(3) 0.0611(9) Uani 1 1 d . . .
C4 C 1.0674(4) 0.1629(8) 0.6302(3) 0.0865(15) Uani 1 1 d . . .
H4 H 1.0294 0.0301 0.6359 0.104 Uiso 1 1 calc R . .
C5 C 1.1167(4) 0.2192(12) 0.5389(4) 0.1069(19) Uani 1 1 d . . .
H5 H 1.1116 0.1245 0.4848 0.128 Uiso 1 1 calc R . .
C6 C 1.1716(4) 0.4109(13) 0.5290(4) 0.1021(19) Uani 1 1 d . . .
H6 H 1.2055 0.4483 0.4683 0.123 Uiso 1 1 calc R . .
C7 C 1.1774(4) 0.5496(11) 0.6079(4) 0.1045(18) Uani 1 1 d . . .
H7 H 1.2142 0.6832 0.6011 0.125 Uiso 1 1 calc R . .
C8 C 1.1277(4) 0.4909(8) 0.6994(3) 0.0857(13) Uani 1 1 d . . .
H8 H 1.1321 0.5865 0.7532 0.103 Uiso 1 1 calc R . .
C9 C 0.7118(3) 0.1496(6) 0.9374(2) 0.0556(9) Uani 1 1 d . . .
C10 C 0.6406(3) -0.0117(8) 0.9764(3) 0.0703(11) Uani 1 1 d . . .
H10 H 0.6256 -0.1356 0.9387 0.084 Uiso 1 1 calc R . .
C11 C 0.5916(4) 0.0088(10) 1.0707(3) 0.0860(14) Uani 1 1 d . . .
H11 H 0.5410 -0.0974 1.0944 0.103 Uiso 1 1 calc R . .
C12 C 0.6178(4) 0.1851(9) 1.1283(3) 0.0856(15) Uani 1 1 d . . .
H12 H 0.5881 0.1957 1.1928 0.103 Uiso 1 1 calc R . .
C13 C 0.6874(4) 0.3462(9) 1.0918(3) 0.0860(13) Uani 1 1 d . . .
H13 H 0.7037 0.4674 1.1310 0.103 Uiso 1 1 calc R . .
C14 C 0.7345(4) 0.3303(8) 0.9957(3) 0.0731(11) Uani 1 1 d . . .
H14 H 0.7812 0.4415 0.9710 0.088 Uiso 1 1 calc R . .
C15 C 0.6660(3) 0.2121(6) 0.7268(2) 0.0552(8) Uani 1 1 d . . .
C16 C 0.5500(3) 0.1614(8) 0.7362(3) 0.0799(15) Uani 1 1 d . . .
H16 H 0.5266 0.0766 0.7901 0.096 Uiso 1 1 calc R . .
C17 C 0.4656(4) 0.2328(10) 0.6675(3) 0.0895(15) Uani 1 1 d . . .
H17 H 0.3870 0.1946 0.6747 0.107 Uiso 1 1 calc R . .
C18 C 0.4992(4) 0.3577(9) 0.5907(3) 0.0902(14) Uani 1 1 d . . .
H18 H 0.4428 0.4092 0.5454 0.108 Uiso 1 1 calc R . .
C19 C 0.6154(4) 0.4105(10) 0.5778(3) 0.0956(16) Uani 1 1 d . . .
H19 H 0.6380 0.4940 0.5233 0.115 Uiso 1 1 calc R . .
C20 C 0.6988(4) 0.3382(9) 0.6467(3) 0.0785(12) Uani 1 1 d . . .
H20 H 0.7775 0.3751 0.6388 0.094 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.638(3) . ?
P1 C9 1.817(3) . ?
P1 C15 1.818(4) . ?
P1 B1 1.915(5) . ?
N1 C1 1.466(4) . ?
N1 H1 0.8600 . ?
B1 H1A 0.9600 . ?
B1 H1B 0.9600 . ?
B1 H1C 0.9600 . ?
C1 C3 1.530(4) . ?
C1 C2 1.531(5) . ?
C1 H1D 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.359(5) . ?
C3 C8 1.365(6) . ?
C4 C5 1.391(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.345(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.357(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.382(6) . ?
C9 C10 1.388(5) . ?
C10 C11 1.387(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.398(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.362(5) . ?
C15 C20 1.377(5) . ?
C16 C17 1.388(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.342(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C9 109.58(16) . . ?
N1 P1 C15 104.62(16) . . ?
C9 P1 C15 104.54(14) . . ?
N1 P1 B1 113.73(19) . . ?
C9 P1 B1 110.97(19) . . ?
C15 P1 B1 112.8(2) . . ?
C1 N1 P1 125.8(3) . . ?
C1 N1 H1 117.1 . . ?
P1 N1 H1 117.1 . . ?
P1 B1 H1A 109.5 . . ?
P1 B1 H1B 109.5 . . ?
H1A B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
N1 C1 C3 109.8(3) . . ?
N1 C1 C2 109.3(3) . . ?
C3 C1 C2 114.3(3) . . ?
N1 C1 H1D 107.7 . . ?
C3 C1 H1D 107.7 . . ?
C2 C1 H1D 107.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 117.2(4) . . ?
C4 C3 C1 119.6(4) . . ?
C8 C3 C1 123.1(4) . . ?
C3 C4 C5 122.0(5) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 119.8(6) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 121.3(5) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C14 C9 C10 118.2(3) . . ?
C14 C9 P1 121.6(3) . . ?
C10 C9 P1 120.1(3) . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.1(4) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C20 118.3(4) . . ?
C16 C15 P1 122.2(3) . . ?
C20 C15 P1 119.6(3) . . ?
C15 C16 C17 121.8(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 120.5(4) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 P1 N1 C1 104.9(3) . . . . ?
C15 P1 N1 C1 -143.5(3) . . . . ?
B1 P1 N1 C1 -19.9(3) . . . . ?
P1 N1 C1 C3 122.2(3) . . . . ?
P1 N1 C1 C2 -111.7(4) . . . . ?
N1 C1 C3 C4 -82.9(5) . . . . ?
C2 C1 C3 C4 153.8(4) . . . . ?
N1 C1 C3 C8 93.3(4) . . . . ?
C2 C1 C3 C8 -30.0(5) . . . . ?
C8 C3 C4 C5 1.1(7) . . . . ?
C1 C3 C4 C5 177.5(4) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C4 C5 C6 C7 -0.8(9) . . . . ?
C5 C6 C7 C8 1.0(8) . . . . ?
C4 C3 C8 C7 -0.9(7) . . . . ?
C1 C3 C8 C7 -177.2(4) . . . . ?
C6 C7 C8 C3 -0.1(8) . . . . ?
N1 P1 C9 C14 15.4(4) . . . . ?
C15 P1 C9 C14 -96.3(3) . . . . ?
B1 P1 C9 C14 141.8(3) . . . . ?
N1 P1 C9 C10 -161.9(3) . . . . ?
C15 P1 C9 C10 86.4(3) . . . . ?
B1 P1 C9 C10 -35.5(4) . . . . ?
C14 C9 C10 C11 1.2(6) . . . . ?
P1 C9 C10 C11 178.6(3) . . . . ?
C9 C10 C11 C12 -3.2(6) . . . . ?
C10 C11 C12 C13 3.2(7) . . . . ?
C11 C12 C13 C14 -1.3(7) . . . . ?
C10 C9 C14 C13 0.7(6) . . . . ?
P1 C9 C14 C13 -176.6(3) . . . . ?
C12 C13 C14 C9 -0.7(7) . . . . ?
N1 P1 C15 C16 -158.2(3) . . . . ?
C9 P1 C15 C16 -43.0(4) . . . . ?
B1 P1 C15 C16 77.7(4) . . . . ?
N1 P1 C15 C20 22.8(4) . . . . ?
C9 P1 C15 C20 138.0(3) . . . . ?
B1 P1 C15 C20 -101.3(4) . . . . ?
C20 C15 C16 C17 0.2(7) . . . . ?
P1 C15 C16 C17 -178.8(4) . . . . ?
C15 C16 C17 C18 -1.0(8) . . . . ?
C16 C17 C18 C19 1.7(8) . . . . ?
C17 C18 C19 C20 -1.7(9) . . . . ?
C16 C15 C20 C19 -0.1(7) . . . . ?
P1 C15 C20 C19 178.9(4) . . . . ?
C18 C19 C20 C15 0.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        70.69
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.036
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7b_s_isomer
_database_code_depnum_ccdc_archive 'CCDC 1053409'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H23 B N P'
_chemical_formula_sum            'C20 H23 B N P'
_chemical_formula_weight         319.17
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.8785(2)
_cell_length_b                   18.0839(4)
_cell_length_c                   23.6013(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3789.38(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4284
_cell_measurement_theta_min      3.0760
_cell_measurement_theta_max      70.5866

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10266
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         70.72
_reflns_number_total             5991
_reflns_number_gt                5336
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0684P)²+0.1201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(19)
_refine_ls_number_reflns         5991
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.20705(6) -0.50101(4) -0.08683(3) 0.04974(16) Uani 1 1 d . . .
P2 P -0.18536(6) -0.38883(3) 0.16037(2) 0.04439(14) Uani 1 1 d . . .
C20 C -0.4115(3) -0.50187(14) -0.08909(11) 0.0519(5) Uani 1 1 d . . .
N2 N -0.2578(2) -0.46282(10) 0.12885(8) 0.0473(5) Uani 1 1 d . . .
H2 H -0.2842 -0.4601 0.0938 0.057 Uiso 1 1 calc R . .
N1 N -0.1414(2) -0.57682(12) -0.11713(9) 0.0560(5) Uani 1 1 d . . .
H1 H -0.1230 -0.5764 -0.1529 0.067 Uiso 1 1 calc R . .
C9 C -0.1523(3) -0.42675(15) -0.13343(12) 0.0590(7) Uani 1 1 d . . .
C15 C -0.4870(3) -0.50020(18) -0.14006(12) 0.0655(7) Uani 1 1 d . . .
H15 H -0.4332 -0.4944 -0.1736 0.079 Uiso 1 1 calc R . .
C35 C 0.0193(3) -0.39311(13) 0.15799(10) 0.0484(5) Uani 1 1 d . . .
C36 C 0.0942(3) -0.39389(17) 0.10617(12) 0.0605(6) Uani 1 1 d . . .
H36 H 0.0406 -0.3874 0.0727 0.073 Uiso 1 1 calc R . .
C40 C 0.1013(3) -0.40175(17) 0.20726(12) 0.0619(7) Uani 1 1 d . . .
H40 H 0.0529 -0.4007 0.2422 0.074 Uiso 1 1 calc R . .
C29 C -0.2332(3) -0.31318(13) 0.11370(10) 0.0495(5) Uani 1 1 d . . .
C19 C -0.4945(3) -0.50933(17) -0.03954(13) 0.0678(7) Uani 1 1 d . . .
H19 H -0.4457 -0.5098 -0.0047 0.081 Uiso 1 1 calc R . .
C21 C -0.2779(3) -0.53323(13) 0.15984(12) 0.0553(6) Uani 1 1 d . . .
H21 H -0.3266 -0.5221 0.1961 0.066 Uiso 1 1 calc R . .
C16 C -0.6420(3) -0.5071(2) -0.14184(14) 0.0778(9) Uani 1 1 d . . .
H16 H -0.6919 -0.5059 -0.1765 0.093 Uiso 1 1 calc R . .
C1 C -0.1130(3) -0.64538(15) -0.08477(12) 0.0602(6) Uani 1 1 d . . .
H1A H -0.1138 -0.6325 -0.0444 0.072 Uiso 1 1 calc R . .
C37 C 0.2480(3) -0.40426(18) 0.10464(14) 0.0699(8) Uani 1 1 d . . .
H37 H 0.2975 -0.4048 0.0699 0.084 Uiso 1 1 calc R . .
C30 C -0.3511(3) -0.31682(16) 0.07591(12) 0.0656(7) Uani 1 1 d . . .
H30 H -0.4041 -0.3608 0.0716 0.079 Uiso 1 1 calc R . .
C23 C -0.1291(3) -0.57197(14) 0.17222(12) 0.0558(6) Uani 1 1 d . . .
B1 B -0.1328(4) -0.4870(2) -0.01246(12) 0.0655(8) Uani 1 1 d . . .
H1B H -0.1718 -0.5250 0.0119 0.098 Uiso 1 1 calc R . .
H1C H -0.1641 -0.4395 0.0013 0.098 Uiso 1 1 calc R . .
H1D H -0.0248 -0.4895 -0.0128 0.098 Uiso 1 1 calc R . .
C10 C -0.0415(3) -0.4359(2) -0.17395(14) 0.0818(10) Uani 1 1 d . . .
H10 H 0.0001 -0.4824 -0.1803 0.098 Uiso 1 1 calc R . .
B2 B -0.2620(4) -0.3755(2) 0.23550(12) 0.0628(8) Uani 1 1 d . . .
H2D H -0.3700 -0.3731 0.2343 0.094 Uiso 1 1 calc R . .
H2E H -0.2230 -0.3304 0.2511 0.094 Uiso 1 1 calc R . .
H2F H -0.2314 -0.4164 0.2588 0.094 Uiso 1 1 calc R . .
C3 C 0.0399(3) -0.67616(14) -0.09829(12) 0.0587(6) Uani 1 1 d . . .
C39 C 0.2565(3) -0.41206(18) 0.20466(15) 0.0731(9) Uani 1 1 d . . .
H39 H 0.3114 -0.4179 0.2379 0.088 Uiso 1 1 calc R . .
C18 C -0.6497(3) -0.51614(18) -0.04188(15) 0.0751(8) Uani 1 1 d . . .
H18 H -0.7047 -0.5210 -0.0086 0.090 Uiso 1 1 calc R . .
C22 C -0.3836(3) -0.58254(17) 0.12576(16) 0.0763(9) Uani 1 1 d . . .
H22A H -0.4771 -0.5571 0.1195 0.114 Uiso 1 1 calc R . .
H22B H -0.4023 -0.6274 0.1464 0.114 Uiso 1 1 calc R . .
H22C H -0.3381 -0.5942 0.0900 0.114 Uiso 1 1 calc R . .
C14 C -0.2134(5) -0.35700(17) -0.12555(15) 0.0869(10) Uani 1 1 d . . .
H14 H -0.2884 -0.3502 -0.0985 0.104 Uiso 1 1 calc R . .
C24 C -0.0147(3) -0.57679(15) 0.13317(14) 0.0654(7) Uani 1 1 d . . .
H24 H -0.0275 -0.5549 0.0979 0.078 Uiso 1 1 calc R . .
C33 C -0.1945(5) -0.18602(17) 0.08646(16) 0.0901(10) Uani 1 1 d . . .
H33 H -0.1410 -0.1421 0.0902 0.108 Uiso 1 1 calc R . .
C38 C 0.3289(3) -0.41373(17) 0.15338(15) 0.0701(8) Uani 1 1 d . . .
H38 H 0.4325 -0.4213 0.1518 0.084 Uiso 1 1 calc R . .
C8 C 0.1380(4) -0.6955(2) -0.05536(16) 0.0811(9) Uani 1 1 d . . .
H8 H 0.1091 -0.6898 -0.0177 0.097 Uiso 1 1 calc R . .
C31 C -0.3921(4) -0.2545(2) 0.04377(14) 0.0856(10) Uani 1 1 d . . .
H31 H -0.4720 -0.2571 0.0184 0.103 Uiso 1 1 calc R . .
C17 C -0.7224(3) -0.51573(16) -0.09281(15) 0.0711(8) Uani 1 1 d . . .
H17 H -0.8265 -0.5213 -0.0942 0.085 Uiso 1 1 calc R . .
C13 C -0.1650(7) -0.2978(2) -0.1569(2) 0.1185(17) Uani 1 1 d . . .
H13 H -0.2084 -0.2515 -0.1514 0.142 Uiso 1 1 calc R . .
C7 C 0.2812(5) -0.7237(2) -0.0683(2) 0.1062(14) Uani 1 1 d . . .
H7 H 0.3469 -0.7364 -0.0392 0.127 Uiso 1 1 calc R . .
C28 C -0.1076(5) -0.60527(18) 0.22427(13) 0.0814(9) Uani 1 1 d . . .
H28 H -0.1833 -0.6037 0.2515 0.098 Uiso 1 1 calc R . .
C34 C -0.1533(4) -0.24765(15) 0.11788(13) 0.0754(9) Uani 1 1 d . . .
H34 H -0.0709 -0.2449 0.1421 0.090 Uiso 1 1 calc R . .
C4 C 0.0879(4) -0.68706(17) -0.15357(14) 0.0737(8) Uani 1 1 d . . .
H4 H 0.0231 -0.6754 -0.1832 0.088 Uiso 1 1 calc R . .
C12 C -0.0538(7) -0.3063(3) -0.1962(2) 0.128(2) Uani 1 1 d . . .
H12 H -0.0194 -0.2658 -0.2167 0.153 Uiso 1 1 calc R . .
C25 C 0.1189(4) -0.61313(17) 0.14466(18) 0.0836(10) Uani 1 1 d . . .
H25 H 0.1947 -0.6152 0.1175 0.100 Uiso 1 1 calc R . .
C5 C 0.2282(4) -0.71463(18) -0.16578(18) 0.0894(11) Uani 1 1 d . . .
H5 H 0.2573 -0.7210 -0.2033 0.107 Uiso 1 1 calc R . .
C2 C -0.2400(4) -0.7009(2) -0.09477(19) 0.1004(12) Uani 1 1 d . . .
H2A H -0.3313 -0.6827 -0.0780 0.151 Uiso 1 1 calc R . .
H2B H -0.2139 -0.7474 -0.0778 0.151 Uiso 1 1 calc R . .
H2C H -0.2546 -0.7075 -0.1348 0.151 Uiso 1 1 calc R . .
C11 C 0.0073(5) -0.3752(3) -0.20525(19) 0.1181(16) Uani 1 1 d . . .
H11 H 0.0819 -0.3812 -0.2325 0.142 Uiso 1 1 calc R . .
C27 C 0.0264(6) -0.6408(2) 0.23573(18) 0.1118(15) Uani 1 1 d . . .
H27 H 0.0410 -0.6619 0.2713 0.134 Uiso 1 1 calc R . .
C32 C -0.3131(5) -0.18998(19) 0.05030(15) 0.0853(10) Uani 1 1 d . . .
H32 H -0.3410 -0.1484 0.0297 0.102 Uiso 1 1 calc R . .
C6 C 0.3248(5) -0.73263(19) -0.1235(2) 0.1004(12) Uani 1 1 d . . .
H6 H 0.4200 -0.7509 -0.1319 0.121 Uiso 1 1 calc R . .
C26 C 0.1384(5) -0.6459(2) 0.1961(2) 0.1044(15) Uani 1 1 d . . .
H26 H 0.2268 -0.6715 0.2042 0.125 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.653(2) . ?
P1 C9 1.802(3) . ?
P1 C20 1.816(2) . ?
P1 B1 1.892(3) . ?
P2 N2 1.6606(19) . ?
P2 C29 1.807(2) . ?
P2 C35 1.819(2) . ?
P2 B2 1.915(3) . ?
C20 C15 1.377(4) . ?
C20 C19 1.389(4) . ?
N2 C21 1.479(3) . ?
N2 H2 0.8600 . ?
N1 C1 1.478(3) . ?
N1 H1 0.8600 . ?
C9 C10 1.382(4) . ?
C9 C14 1.385(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9300 . ?
C35 C40 1.381(3) . ?
C35 C36 1.392(3) . ?
C36 C37 1.379(4) . ?
C36 H36 0.9300 . ?
C40 C39 1.391(4) . ?
C40 H40 0.9300 . ?
C29 C30 1.377(4) . ?
C29 C34 1.385(4) . ?
C19 C18 1.385(4) . ?
C19 H19 0.9300 . ?
C21 C23 1.524(3) . ?
C21 C22 1.524(4) . ?
C21 H21 0.9800 . ?
C16 C17 1.368(4) . ?
C16 H16 0.9300 . ?
C1 C3 1.502(4) . ?
C1 C2 1.528(4) . ?
C1 H1A 0.9800 . ?
C37 C38 1.367(4) . ?
C37 H37 0.9300 . ?
C30 C31 1.406(4) . ?
C30 H30 0.9300 . ?
C23 C24 1.374(4) . ?
C23 C28 1.381(4) . ?
B1 H1B 0.9600 . ?
B1 H1C 0.9600 . ?
B1 H1D 0.9600 . ?
C10 C11 1.393(5) . ?
C10 H10 0.9300 . ?
B2 H2D 0.9600 . ?
B2 H2E 0.9600 . ?
B2 H2F 0.9600 . ?
C3 C8 1.381(4) . ?
C3 C4 1.386(4) . ?
C39 C38 1.371(4) . ?
C39 H39 0.9300 . ?
C18 C17 1.364(4) . ?
C18 H18 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C14 C13 1.371(5) . ?
C14 H14 0.9300 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9300 . ?
C33 C32 1.357(5) . ?
C33 C34 1.388(4) . ?
C33 H33 0.9300 . ?
C38 H38 0.9300 . ?
C8 C7 1.404(6) . ?
C8 H8 0.9300 . ?
C31 C32 1.370(5) . ?
C31 H31 0.9300 . ?
C17 H17 0.9300 . ?
C13 C12 1.364(7) . ?
C13 H13 0.9300 . ?
C7 C6 1.367(6) . ?
C7 H7 0.9300 . ?
C28 C27 1.379(6) . ?
C28 H28 0.9300 . ?
C34 H34 0.9300 . ?
C4 C5 1.373(5) . ?
C4 H4 0.9300 . ?
C12 C11 1.375(7) . ?
C12 H12 0.9300 . ?
C25 C26 1.363(6) . ?
C25 H25 0.9300 . ?
C5 C6 1.356(5) . ?
C5 H5 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C11 H11 0.9300 . ?
C27 C26 1.368(6) . ?
C27 H27 0.9300 . ?
C32 H32 0.9300 . ?
C6 H6 0.9300 . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C9 105.00(12) . . ?
N1 P1 C20 109.45(12) . . ?
C9 P1 C20 104.94(12) . . ?
N1 P1 B1 112.91(14) . . ?
C9 P1 B1 111.89(15) . . ?
C20 P1 B1 112.13(13) . . ?
N2 P2 C29 104.23(11) . . ?
N2 P2 C35 109.81(11) . . ?
C29 P2 C35 104.38(11) . . ?
N2 P2 B2 112.25(13) . . ?
C29 P2 B2 112.69(13) . . ?
C35 P2 B2 112.87(13) . . ?
C15 C20 C19 118.7(2) . . ?
C15 C20 P1 120.77(19) . . ?
C19 C20 P1 120.4(2) . . ?
C21 N2 P2 121.25(16) . . ?
C21 N2 H2 119.4 . . ?
P2 N2 H2 119.4 . . ?
C1 N1 P1 122.17(17) . . ?
C1 N1 H1 118.9 . . ?
P1 N1 H1 118.9 . . ?
C10 C9 C14 118.7(3) . . ?
C10 C9 P1 121.6(2) . . ?
C14 C9 P1 119.4(2) . . ?
C20 C15 C16 120.6(3) . . ?
C20 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C40 C35 C36 119.1(2) . . ?
C40 C35 P2 120.37(19) . . ?
C36 C35 P2 120.29(19) . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C35 C40 C39 120.0(3) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C30 C29 C34 118.5(2) . . ?
C30 C29 P2 122.5(2) . . ?
C34 C29 P2 118.9(2) . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N2 C21 C23 112.7(2) . . ?
N2 C21 C22 108.5(2) . . ?
C23 C21 C22 111.5(2) . . ?
N2 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C22 C21 H21 108.0 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N1 C1 C3 110.8(2) . . ?
N1 C1 C2 110.2(3) . . ?
C3 C1 C2 113.0(3) . . ?
N1 C1 H1A 107.5 . . ?
C3 C1 H1A 107.5 . . ?
C2 C1 H1A 107.5 . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C24 C23 C28 117.8(3) . . ?
C24 C23 C21 122.8(2) . . ?
C28 C23 C21 119.4(3) . . ?
P1 B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
P1 B1 H1D 109.5 . . ?
H1B B1 H1D 109.5 . . ?
H1C B1 H1D 109.5 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
P2 B2 H2D 109.5 . . ?
P2 B2 H2E 109.5 . . ?
H2D B2 H2E 109.5 . . ?
P2 B2 H2F 109.5 . . ?
H2D B2 H2F 109.5 . . ?
H2E B2 H2F 109.5 . . ?
C8 C3 C4 117.4(3) . . ?
C8 C3 C1 120.5(3) . . ?
C4 C3 C1 122.0(3) . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C14 C9 121.1(4) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C23 C24 C25 122.2(3) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C37 C38 C39 119.6(2) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C3 C8 C7 120.2(4) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C6 C7 C8 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C27 C28 C23 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
C29 C34 C33 120.9(3) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C26 C27 C28 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C25 C26 C27 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        70.72
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.033
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8a
_database_code_depnum_ccdc_archive 'CCDC 1053410'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H60 B2 Ba N2 O2 P2'
_chemical_formula_sum            'C48 H60 B2 Ba N2 O2 P2'
_chemical_formula_weight         917.87
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.1696(9)
_cell_length_b                   14.8039(4)
_cell_length_c                   13.7579(9)
_cell_angle_alpha                90
_cell_angle_beta                 117.394(9)
_cell_angle_gamma                90
_cell_volume                     2381.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5761
_cell_measurement_theta_min      3.6183
_cell_measurement_theta_max      70.6459

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_absorpt_coefficient_mu    7.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10805
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         70.75
_reflns_number_total             7370
_reflns_number_gt                6958
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0548P)²+0.3336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.021(4)
_refine_ls_number_reflns         7370
_refine_ls_number_parameters     540
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.913012(19) 0.42941(2) 0.711836(19) 0.02897(8) Uani 1 1 d . . .
P1 P 0.74825(10) 0.24938(8) 0.54909(10) 0.0276(2) Uani 1 1 d . . .
P2 P 1.20617(10) 0.47799(8) 0.82506(9) 0.0269(2) Uani 1 1 d . . .
O1 O 0.7751(4) 0.5717(3) 0.5959(4) 0.0543(11) Uani 1 1 d . . .
O2 O 0.8663(4) 0.4936(3) 0.8704(3) 0.0491(10) Uani 1 1 d . . .
N1 N 0.8478(3) 0.3112(3) 0.5470(3) 0.0281(8) Uani 1 1 d . . .
N2 N 1.1358(3) 0.3943(3) 0.8379(3) 0.0291(8) Uani 1 1 d . . .
B2 B 1.1035(5) 0.5633(4) 0.7206(5) 0.0325(11) Uani 1 1 d . . .
B1 B 0.6958(5) 0.2989(4) 0.6478(5) 0.0317(11) Uani 1 1 d . . .
C1 C 0.8787(4) 0.2999(3) 0.4568(4) 0.0315(10) Uani 1 1 d . . .
H1 H 0.8664 0.2366 0.4333 0.038 Uiso 1 1 calc R . .
C2 C 1.0054(5) 0.3220(4) 0.4998(5) 0.0423(12) Uani 1 1 d . . .
H2A H 1.0207 0.3811 0.5322 0.063 Uiso 1 1 calc R . .
H2B H 1.0245 0.3206 0.4403 0.063 Uiso 1 1 calc R . .
H2C H 1.0506 0.2781 0.5538 0.063 Uiso 1 1 calc R . .
C3 C 0.8056(5) 0.3592(4) 0.3589(4) 0.0342(11) Uani 1 1 d . . .
C4 C 0.7558(5) 0.3250(4) 0.2543(4) 0.0450(13) Uani 1 1 d . . .
H4 H 0.7693 0.2652 0.2429 0.054 Uiso 1 1 calc R . .
C5 C 0.6852(7) 0.3787(6) 0.1646(6) 0.063(2) Uani 1 1 d . . .
H5 H 0.6512 0.3539 0.0946 0.075 Uiso 1 1 calc R . .
C6 C 0.6658(7) 0.4677(5) 0.1793(6) 0.0577(18) Uani 1 1 d . . .
H6 H 0.6189 0.5033 0.1197 0.069 Uiso 1 1 calc R . .
C7 C 0.7171(6) 0.5036(4) 0.2840(5) 0.0536(16) Uani 1 1 d . . .
H7 H 0.7055 0.5640 0.2950 0.064 Uiso 1 1 calc R . .
C8 C 0.7860(5) 0.4494(3) 0.3727(4) 0.0425(14) Uani 1 1 d . . .
H8 H 0.8196 0.4741 0.4427 0.051 Uiso 1 1 calc R . .
C9 C 0.6277(4) 0.2365(3) 0.4127(4) 0.0309(10) Uani 1 1 d . . .
C10 C 0.6057(4) 0.1561(3) 0.3534(4) 0.0336(10) Uani 1 1 d . . .
H10 H 0.6505 0.1054 0.3853 0.040 Uiso 1 1 calc R . .
C11 C 0.5174(5) 0.1511(4) 0.2470(4) 0.0380(11) Uani 1 1 d . . .
H11 H 0.5024 0.0969 0.2088 0.046 Uiso 1 1 calc R . .
C12 C 0.4518(5) 0.2264(4) 0.1978(5) 0.0434(13) Uani 1 1 d . . .
H12 H 0.3939 0.2233 0.1261 0.052 Uiso 1 1 calc R . .
C13 C 0.4728(5) 0.3069(4) 0.2559(5) 0.0457(13) Uani 1 1 d . . .
H13 H 0.4283 0.3575 0.2235 0.055 Uiso 1 1 calc R . .
C14 C 0.5602(5) 0.3114(4) 0.3625(4) 0.0390(11) Uani 1 1 d . . .
H14 H 0.5739 0.3655 0.4009 0.047 Uiso 1 1 calc R . .
C15 C 0.7959(4) 0.1336(3) 0.5913(4) 0.0301(10) Uani 1 1 d . . .
C16 C 0.7257(5) 0.0709(3) 0.6094(4) 0.0377(11) Uani 1 1 d . . .
H16 H 0.6513 0.0866 0.5936 0.045 Uiso 1 1 calc R . .
C17 C 0.7678(6) -0.0146(4) 0.6508(5) 0.0489(14) Uani 1 1 d . . .
H17 H 0.7216 -0.0556 0.6633 0.059 Uiso 1 1 calc R . .
C18 C 0.8782(6) -0.0389(4) 0.6736(5) 0.0509(15) Uani 1 1 d . . .
H18 H 0.9058 -0.0960 0.7013 0.061 Uiso 1 1 calc R . .
C19 C 0.9468(5) 0.0211(4) 0.6552(5) 0.0499(14) Uani 1 1 d . . .
H19 H 1.0207 0.0045 0.6704 0.060 Uiso 1 1 calc R . .
C20 C 0.9064(5) 0.1071(4) 0.6139(4) 0.0375(11) Uani 1 1 d . . .
H20 H 0.9535 0.1472 0.6013 0.045 Uiso 1 1 calc R . .
C21 C 1.1950(4) 0.3150(3) 0.9071(4) 0.0305(10) Uani 1 1 d . . .
H21 H 1.2669 0.3353 0.9681 0.037 Uiso 1 1 calc R . .
C22 C 1.2218(5) 0.2428(3) 0.8423(5) 0.0414(12) Uani 1 1 d . . .
H22A H 1.1521 0.2239 0.7808 0.062 Uiso 1 1 calc R . .
H22B H 1.2574 0.1918 0.8888 0.062 Uiso 1 1 calc R . .
H22C H 1.2727 0.2674 0.8168 0.062 Uiso 1 1 calc R . .
C23 C 1.1184(4) 0.2781(3) 0.9527(4) 0.0310(10) Uani 1 1 d . . .
C24 C 1.0149(5) 0.2361(4) 0.8853(5) 0.0417(12) Uani 1 1 d . . .
H24 H 0.9934 0.2301 0.8111 0.050 Uiso 1 1 calc R . .
C25 C 0.9429(6) 0.2030(4) 0.9250(6) 0.0539(16) Uani 1 1 d . . .
H25 H 0.8734 0.1770 0.8771 0.065 Uiso 1 1 calc R . .
C26 C 0.9733(7) 0.2084(5) 1.0345(6) 0.0622(19) Uani 1 1 d . . .
H26 H 0.9257 0.1848 1.0614 0.075 Uiso 1 1 calc R . .
C27 C 1.0760(6) 0.2495(5) 1.1049(5) 0.0566(17) Uani 1 1 d . . .
H27 H 1.0968 0.2543 1.1791 0.068 Uiso 1 1 calc R . .
C28 C 1.1483(5) 0.2837(4) 1.0642(4) 0.0418(12) Uani 1 1 d . . .
H28 H 1.2172 0.3105 1.1120 0.050 Uiso 1 1 calc R . .
C29 C 1.2898(4) 0.5388(3) 0.9543(4) 0.0304(10) Uani 1 1 d . . .
C30 C 1.2694(5) 0.5242(4) 1.0432(4) 0.0378(11) Uani 1 1 d . . .
H30 H 1.2161 0.4811 1.0390 0.045 Uiso 1 1 calc R . .
C31 C 1.3287(6) 0.5743(4) 1.1392(5) 0.0483(14) Uani 1 1 d . . .
H31 H 1.3156 0.5641 1.1992 0.058 Uiso 1 1 calc R . .
C32 C 1.4074(6) 0.6393(4) 1.1447(5) 0.0507(15) Uani 1 1 d . . .
H32 H 1.4470 0.6727 1.2085 0.061 Uiso 1 1 calc R . .
C33 C 1.4268(5) 0.6544(4) 1.0559(5) 0.0480(14) Uani 1 1 d . . .
H33 H 1.4794 0.6979 1.0598 0.058 Uiso 1 1 calc R . .
C34 C 1.3682(5) 0.6050(4) 0.9610(5) 0.0392(12) Uani 1 1 d . . .
H34 H 1.3811 0.6160 0.9010 0.047 Uiso 1 1 calc R . .
C35 C 1.4258(4) 0.4137(3) 0.8695(4) 0.0333(11) Uani 1 1 d . . .
H35 H 1.4430 0.4147 0.9431 0.040 Uiso 1 1 calc R . .
C36 C 1.5057(5) 0.3823(4) 0.8393(5) 0.0399(12) Uani 1 1 d . . .
H36 H 1.5761 0.3616 0.8925 0.048 Uiso 1 1 calc R . .
C37 C 1.4819(5) 0.3815(4) 0.7297(5) 0.0432(13) Uani 1 1 d . . .
H37 H 1.5364 0.3608 0.7097 0.052 Uiso 1 1 calc R . .
C38 C 1.3769(5) 0.4115(4) 0.6508(4) 0.0441(14) Uani 1 1 d . . .
H38 H 1.3612 0.4113 0.5776 0.053 Uiso 1 1 calc R . .
C39 C 1.2944(4) 0.4420(4) 0.6793(4) 0.0353(11) Uani 1 1 d . . .
H39 H 1.2235 0.4609 0.6253 0.042 Uiso 1 1 calc R . .
C40 C 1.3186(4) 0.4441(3) 0.7901(4) 0.0294(10) Uani 1 1 d . . .
C41 C 0.6531(6) 0.5766(6) 0.5456(8) 0.080(3) Uani 1 1 d . . .
H41A H 0.6252 0.5522 0.5943 0.095 Uiso 1 1 calc R . .
H41B H 0.6201 0.5419 0.4782 0.095 Uiso 1 1 calc R . .
C42 C 0.6220(9) 0.6697(8) 0.5231(15) 0.166(7) Uani 1 1 d . . .
H42A H 0.5616 0.6765 0.4488 0.199 Uiso 1 1 calc R . .
H42B H 0.5942 0.6922 0.5728 0.199 Uiso 1 1 calc R . .
C43 C 0.7198(9) 0.7189(7) 0.5371(14) 0.167(7) Uani 1 1 d . . .
H43A H 0.7372 0.7651 0.5925 0.200 Uiso 1 1 calc R . .
H43B H 0.7056 0.7481 0.4689 0.200 Uiso 1 1 calc R . .
C44 C 0.8163(7) 0.6559(5) 0.5707(7) 0.070(2) Uani 1 1 d . . .
H44A H 0.8367 0.6470 0.5121 0.084 Uiso 1 1 calc R . .
H44B H 0.8826 0.6785 0.6347 0.084 Uiso 1 1 calc R . .
C45 C 0.7589(5) 0.5326(5) 0.8553(5) 0.0505(14) Uani 1 1 d . . .
H45A H 0.6949 0.4974 0.8033 0.061 Uiso 1 1 calc R . .
H45B H 0.7513 0.5941 0.8285 0.061 Uiso 1 1 calc R . .
C46 C 0.7629(5) 0.5309(4) 0.9655(5) 0.0493(14) Uani 1 1 d . . .
H46A H 0.6877 0.5191 0.9593 0.059 Uiso 1 1 calc R . .
H46B H 0.7910 0.5878 1.0034 0.059 Uiso 1 1 calc R . .
C47 C 0.8448(5) 0.4543(6) 1.0250(5) 0.068(2) Uani 1 1 d . . .
H47A H 0.8797 0.4620 1.1038 0.081 Uiso 1 1 calc R . .
H47B H 0.8071 0.3960 1.0054 0.081 Uiso 1 1 calc R . .
C48 C 0.9315(5) 0.4653(5) 0.9820(5) 0.0570(16) Uani 1 1 d . . .
H48A H 0.9883 0.5104 1.0240 0.068 Uiso 1 1 calc R . .
H48B H 0.9701 0.4085 0.9860 0.068 Uiso 1 1 calc R . .
H1C H 0.629(5) 0.249(4) 0.646(4) 0.035(14) Uiso 1 1 d . . .
H2D H 1.052(5) 0.529(4) 0.638(5) 0.044(16) Uiso 1 1 d . . .
H1B H 0.766(5) 0.310(4) 0.723(5) 0.044(16) Uiso 1 1 d . . .
H1A H 0.656(6) 0.358(5) 0.606(5) 0.051(18) Uiso 1 1 d . . .
H2E H 1.048(6) 0.586(5) 0.753(6) 0.06(2) Uiso 1 1 d . . .
H2F H 1.157(6) 0.619(5) 0.705(6) 0.07(2) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 N1 2.674(4) . ?
Ba1 N2 2.684(4) . ?
Ba1 O2 2.697(4) . ?
Ba1 O1 2.759(4) . ?
Ba1 B2 3.155(6) . ?
Ba1 B1 3.221(6) . ?
Ba1 P2 3.5093(12) . ?
Ba1 P1 3.5149(13) . ?
Ba1 H2D 2.87(6) . ?
Ba1 H1B 2.68(6) . ?
P1 N1 1.610(4) . ?
P1 C9 1.826(5) . ?
P1 C15 1.826(5) . ?
P1 B1 1.929(6) . ?
P2 N2 1.604(4) . ?
P2 C40 1.825(4) . ?
P2 C29 1.839(5) . ?
P2 B2 1.924(6) . ?
O1 C41 1.428(8) . ?
O1 C44 1.464(8) . ?
O2 C48 1.434(7) . ?
O2 C45 1.451(7) . ?
N1 C1 1.482(6) . ?
N2 C21 1.486(6) . ?
B2 H2D 1.14(6) . ?
B2 H2E 1.07(7) . ?
B2 H2F 1.17(8) . ?
B1 H1C 1.14(6) . ?
B1 H1B 1.03(6) . ?
B1 H1A 1.04(7) . ?
C1 C3 1.523(7) . ?
C1 C2 1.527(7) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.375(8) . ?
C3 C8 1.389(7) . ?
C4 C5 1.402(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(8) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.391(7) . ?
C9 C10 1.396(7) . ?
C10 C11 1.391(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.397(7) . ?
C15 C16 1.411(7) . ?
C16 C17 1.394(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C23 1.514(6) . ?
C21 C22 1.534(7) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.399(7) . ?
C23 C24 1.394(7) . ?
C24 C25 1.383(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.403(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.385(7) . ?
C29 C34 1.396(7) . ?
C30 C31 1.399(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.392(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.378(6) . ?
C35 C40 1.403(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.392(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.381(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.389(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.408(6) . ?
C39 H39 0.9300 . ?
C41 C42 1.430(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.413(15) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.468(11) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.493(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.519(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.517(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ba1 N2 104.51(12) . . ?
N1 Ba1 O2 144.37(12) . . ?
N2 Ba1 O2 97.68(12) . . ?
N1 Ba1 O1 98.04(13) . . ?
N2 Ba1 O1 138.98(13) . . ?
O2 Ba1 O1 82.20(14) . . ?
N1 Ba1 B2 112.50(14) . . ?
N2 Ba1 B2 58.90(13) . . ?
O2 Ba1 B2 102.77(15) . . ?
O1 Ba1 B2 80.97(14) . . ?
N1 Ba1 B1 58.48(13) . . ?
N2 Ba1 B1 129.03(14) . . ?
O2 Ba1 B1 85.89(14) . . ?
O1 Ba1 B1 91.97(14) . . ?
B2 Ba1 B1 167.87(15) . . ?
N1 Ba1 P2 111.65(8) . . ?
N2 Ba1 P2 25.91(8) . . ?
O2 Ba1 P2 100.50(9) . . ?
O1 Ba1 P2 113.42(10) . . ?
B2 Ba1 P2 33.01(10) . . ?
B1 Ba1 P2 154.36(11) . . ?
N1 Ba1 P1 25.89(8) . . ?
N2 Ba1 P1 115.83(9) . . ?
O2 Ba1 P1 118.61(10) . . ?
O1 Ba1 P1 99.28(10) . . ?
B2 Ba1 P1 138.37(11) . . ?
B1 Ba1 P1 32.92(10) . . ?
P2 Ba1 P1 131.97(3) . . ?
N1 Ba1 H2D 92.5(12) . . ?
N2 Ba1 H2D 69.1(12) . . ?
O2 Ba1 H2D 121.6(12) . . ?
O1 Ba1 H2D 76.1(12) . . ?
B2 Ba1 H2D 21.2(12) . . ?
B1 Ba1 H2D 147.2(12) . . ?
P2 Ba1 H2D 45.8(12) . . ?
P1 Ba1 H2D 118.1(12) . . ?
N1 Ba1 H1B 70.0(13) . . ?
N2 Ba1 H1B 116.0(13) . . ?
O2 Ba1 H1B 75.3(13) . . ?
O1 Ba1 H1B 103.7(13) . . ?
B2 Ba1 H1B 174.6(13) . . ?
B1 Ba1 H1B 17.2(13) . . ?
P2 Ba1 H1B 141.8(13) . . ?
P1 Ba1 H1B 44.3(13) . . ?
H2D Ba1 H1B 162.4(17) . . ?
N1 P1 C9 111.8(2) . . ?
N1 P1 C15 112.1(2) . . ?
C9 P1 C15 103.8(2) . . ?
N1 P1 B1 110.8(2) . . ?
C9 P1 B1 109.9(2) . . ?
C15 P1 B1 108.3(2) . . ?
N1 P1 Ba1 46.46(14) . . ?
C9 P1 Ba1 136.36(16) . . ?
C15 P1 Ba1 119.21(17) . . ?
B1 P1 Ba1 65.13(17) . . ?
N2 P2 C40 113.4(2) . . ?
N2 P2 C29 113.0(2) . . ?
C40 P2 C29 101.0(2) . . ?
N2 P2 B2 110.2(2) . . ?
C40 P2 B2 111.1(2) . . ?
C29 P2 B2 107.7(2) . . ?
N2 P2 Ba1 46.98(15) . . ?
C40 P2 Ba1 133.40(15) . . ?
C29 P2 Ba1 125.23(15) . . ?
B2 P2 Ba1 63.33(17) . . ?
C41 O1 C44 107.4(5) . . ?
C41 O1 Ba1 127.8(4) . . ?
C44 O1 Ba1 124.8(4) . . ?
C48 O2 C45 109.5(4) . . ?
C48 O2 Ba1 121.1(3) . . ?
C45 O2 Ba1 126.4(3) . . ?
C1 N1 P1 119.3(3) . . ?
C1 N1 Ba1 132.8(3) . . ?
P1 N1 Ba1 107.66(18) . . ?
C21 N2 P2 121.4(3) . . ?
C21 N2 Ba1 131.4(3) . . ?
P2 N2 Ba1 107.11(19) . . ?
P2 B2 Ba1 83.66(19) . . ?
P2 B2 H2D 110(3) . . ?
Ba1 B2 H2D 65(3) . . ?
P2 B2 H2E 106(4) . . ?
Ba1 B2 H2E 62(4) . . ?
H2D B2 H2E 110(5) . . ?
P2 B2 H2F 109(4) . . ?
Ba1 B2 H2F 167(4) . . ?
H2D B2 H2F 106(4) . . ?
H2E B2 H2F 116(5) . . ?
P1 B1 Ba1 81.95(18) . . ?
P1 B1 H1C 105(3) . . ?
Ba1 B1 H1C 167(3) . . ?
P1 B1 H1B 109(3) . . ?
Ba1 B1 H1B 50(3) . . ?
H1C B1 H1B 117(4) . . ?
P1 B1 H1A 101(3) . . ?
Ba1 B1 H1A 79(4) . . ?
H1C B1 H1A 110(4) . . ?
H1B B1 H1A 114(5) . . ?
N1 C1 C3 111.7(4) . . ?
N1 C1 C2 108.9(4) . . ?
C3 C1 C2 110.6(4) . . ?
N1 C1 H1 108.5 . . ?
C3 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 117.9(5) . . ?
C4 C3 C1 121.0(5) . . ?
C8 C3 C1 121.0(5) . . ?
C3 C4 C5 121.1(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120.5(7) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.1(7) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 120.0(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 121.4(5) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
C14 C9 C10 118.4(5) . . ?
C14 C9 P1 118.8(4) . . ?
C10 C9 P1 122.6(4) . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 121.1(5) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C20 C15 C16 118.5(5) . . ?
C20 C15 P1 120.3(4) . . ?
C16 C15 P1 121.1(4) . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.4(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.4(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.6(5) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N2 C21 C23 107.3(4) . . ?
N2 C21 C22 111.8(4) . . ?
C23 C21 C22 111.4(4) . . ?
N2 C21 H21 108.7 . . ?
C23 C21 H21 108.7 . . ?
C22 C21 H21 108.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 116.8(5) . . ?
C28 C23 C21 121.9(5) . . ?
C24 C23 C21 121.3(4) . . ?
C25 C24 C23 122.2(6) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.3(6) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 120.1(6) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 121.1(6) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C34 119.3(5) . . ?
C30 C29 P2 120.3(4) . . ?
C34 C29 P2 120.2(4) . . ?
C29 C30 C31 120.0(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 119.8(5) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.2(6) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.5(5) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C36 C35 C40 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C40 C35 H35 119.8 . . ?
C35 C36 C37 120.5(5) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 119.6(5) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.9(5) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 119.8(5) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 118.8(4) . . ?
C35 C40 P2 122.0(3) . . ?
C39 C40 P2 119.0(4) . . ?
O1 C41 C42 107.5(7) . . ?
O1 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O1 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C43 C42 C41 108.3(8) . . ?
C43 C42 H42A 110.0 . . ?
C41 C42 H42A 110.0 . . ?
C43 C42 H42B 110.0 . . ?
C41 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
C42 C43 C44 108.6(8) . . ?
C42 C43 H43A 110.0 . . ?
C44 C43 H43A 110.0 . . ?
C42 C43 H43B 110.0 . . ?
C44 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
O1 C44 C43 104.7(7) . . ?
O1 C44 H44A 110.8 . . ?
C43 C44 H44A 110.8 . . ?
O1 C44 H44B 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
O2 C45 C46 105.7(5) . . ?
O2 C45 H45A 110.6 . . ?
C46 C45 H45A 110.6 . . ?
O2 C45 H45B 110.6 . . ?
C46 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
C45 C46 C47 104.1(5) . . ?
C45 C46 H46A 110.9 . . ?
C47 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
C47 C46 H46B 110.9 . . ?
H46A C46 H46B 109.0 . . ?
C48 C47 C46 100.7(5) . . ?
C48 C47 H47A 111.6 . . ?
C46 C47 H47A 111.6 . . ?
C48 C47 H47B 111.6 . . ?
C46 C47 H47B 111.6 . . ?
H47A C47 H47B 109.4 . . ?
O2 C48 C47 105.1(5) . . ?
O2 C48 H48A 110.7 . . ?
C47 C48 H48A 110.7 . . ?
O2 C48 H48B 110.7 . . ?
C47 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ba1 P1 N1 -68.9(2) . . . . ?
O2 Ba1 P1 N1 175.4(2) . . . . ?
O1 Ba1 P1 N1 89.3(2) . . . . ?
B2 Ba1 P1 N1 2.5(3) . . . . ?
B1 Ba1 P1 N1 168.5(3) . . . . ?
P2 Ba1 P1 N1 -44.2(2) . . . . ?
N1 Ba1 P1 C9 -75.2(3) . . . . ?
N2 Ba1 P1 C9 -144.1(2) . . . . ?
O2 Ba1 P1 C9 100.2(2) . . . . ?
O1 Ba1 P1 C9 14.1(2) . . . . ?
B2 Ba1 P1 C9 -72.7(3) . . . . ?
B1 Ba1 P1 C9 93.2(3) . . . . ?
P2 Ba1 P1 C9 -119.4(2) . . . . ?
N1 Ba1 P1 C15 93.6(3) . . . . ?
N2 Ba1 P1 C15 24.71(19) . . . . ?
O2 Ba1 P1 C15 -91.0(2) . . . . ?
O1 Ba1 P1 C15 -177.1(2) . . . . ?
B2 Ba1 P1 C15 96.1(2) . . . . ?
B1 Ba1 P1 C15 -98.0(3) . . . . ?
P2 Ba1 P1 C15 49.38(18) . . . . ?
N1 Ba1 P1 B1 -168.5(3) . . . . ?
N2 Ba1 P1 B1 122.7(2) . . . . ?
O2 Ba1 P1 B1 7.0(2) . . . . ?
O1 Ba1 P1 B1 -79.1(2) . . . . ?
B2 Ba1 P1 B1 -166.0(2) . . . . ?
P2 Ba1 P1 B1 147.3(2) . . . . ?
N1 Ba1 P2 N2 -78.4(2) . . . . ?
O2 Ba1 P2 N2 86.0(2) . . . . ?
O1 Ba1 P2 N2 171.9(2) . . . . ?
B2 Ba1 P2 N2 -176.7(3) . . . . ?
B1 Ba1 P2 N2 -16.6(3) . . . . ?
P1 Ba1 P2 N2 -59.3(2) . . . . ?
N1 Ba1 P2 C40 3.8(2) . . . . ?
N2 Ba1 P2 C40 82.2(3) . . . . ?
O2 Ba1 P2 C40 168.1(2) . . . . ?
O1 Ba1 P2 C40 -105.9(2) . . . . ?
B2 Ba1 P2 C40 -94.6(3) . . . . ?
B1 Ba1 P2 C40 65.5(3) . . . . ?
P1 Ba1 P2 C40 22.9(2) . . . . ?
N1 Ba1 P2 C29 -168.1(2) . . . . ?
N2 Ba1 P2 C29 -89.7(3) . . . . ?
O2 Ba1 P2 C29 -3.8(2) . . . . ?
O1 Ba1 P2 C29 82.2(2) . . . . ?
B2 Ba1 P2 C29 93.5(3) . . . . ?
B1 Ba1 P2 C29 -106.4(3) . . . . ?
P1 Ba1 P2 C29 -149.03(19) . . . . ?
N1 Ba1 P2 B2 98.3(2) . . . . ?
N2 Ba1 P2 B2 176.7(3) . . . . ?
O2 Ba1 P2 B2 -97.3(2) . . . . ?
O1 Ba1 P2 B2 -11.3(2) . . . . ?
B1 Ba1 P2 B2 160.1(3) . . . . ?
P1 Ba1 P2 B2 117.4(2) . . . . ?
N1 Ba1 O1 C41 66.3(7) . . . . ?
N2 Ba1 O1 C41 -170.5(6) . . . . ?
O2 Ba1 O1 C41 -77.7(7) . . . . ?
B2 Ba1 O1 C41 178.0(7) . . . . ?
B1 Ba1 O1 C41 7.9(7) . . . . ?
P2 Ba1 O1 C41 -175.8(7) . . . . ?
P1 Ba1 O1 C41 40.2(7) . . . . ?
N1 Ba1 O1 C44 -110.6(6) . . . . ?
N2 Ba1 O1 C44 12.6(6) . . . . ?
O2 Ba1 O1 C44 105.4(6) . . . . ?
B2 Ba1 O1 C44 1.0(6) . . . . ?
B1 Ba1 O1 C44 -169.1(6) . . . . ?
P2 Ba1 O1 C44 7.2(6) . . . . ?
P1 Ba1 O1 C44 -136.8(5) . . . . ?
N1 Ba1 O2 C48 101.3(5) . . . . ?
N2 Ba1 O2 C48 -27.2(4) . . . . ?
O1 Ba1 O2 C48 -165.8(5) . . . . ?
B2 Ba1 O2 C48 -86.9(4) . . . . ?
B1 Ba1 O2 C48 101.7(4) . . . . ?
P2 Ba1 O2 C48 -53.3(4) . . . . ?
P1 Ba1 O2 C48 97.9(4) . . . . ?
N1 Ba1 O2 C45 -57.0(5) . . . . ?
N2 Ba1 O2 C45 174.6(5) . . . . ?
O1 Ba1 O2 C45 36.0(5) . . . . ?
B2 Ba1 O2 C45 114.8(5) . . . . ?
B1 Ba1 O2 C45 -56.6(5) . . . . ?
P2 Ba1 O2 C45 148.5(4) . . . . ?
P1 Ba1 O2 C45 -60.4(5) . . . . ?
C9 P1 N1 C1 -41.1(4) . . . . ?
C15 P1 N1 C1 74.8(4) . . . . ?
B1 P1 N1 C1 -164.0(4) . . . . ?
Ba1 P1 N1 C1 -175.2(4) . . . . ?
C9 P1 N1 Ba1 134.1(2) . . . . ?
C15 P1 N1 Ba1 -109.9(2) . . . . ?
B1 P1 N1 Ba1 11.2(3) . . . . ?
N2 Ba1 N1 C1 -65.8(4) . . . . ?
O2 Ba1 N1 C1 167.4(4) . . . . ?
O1 Ba1 N1 C1 79.6(4) . . . . ?
B2 Ba1 N1 C1 -3.9(4) . . . . ?
B1 Ba1 N1 C1 167.0(4) . . . . ?
P2 Ba1 N1 C1 -39.6(4) . . . . ?
P1 Ba1 N1 C1 174.3(5) . . . . ?
N2 Ba1 N1 P1 119.86(19) . . . . ?
O2 Ba1 N1 P1 -6.9(3) . . . . ?
O1 Ba1 N1 P1 -94.7(2) . . . . ?
B2 Ba1 N1 P1 -178.20(18) . . . . ?
B1 Ba1 N1 P1 -7.33(18) . . . . ?
P2 Ba1 N1 P1 146.10(16) . . . . ?
C40 P2 N2 C21 49.9(4) . . . . ?
C29 P2 N2 C21 -64.3(4) . . . . ?
B2 P2 N2 C21 175.1(4) . . . . ?
Ba1 P2 N2 C21 178.2(4) . . . . ?
C40 P2 N2 Ba1 -128.36(19) . . . . ?
C29 P2 N2 Ba1 117.5(2) . . . . ?
B2 P2 N2 Ba1 -3.1(3) . . . . ?
N1 Ba1 N2 C21 -68.1(4) . . . . ?
O2 Ba1 N2 C21 83.8(4) . . . . ?
O1 Ba1 N2 C21 170.7(3) . . . . ?
B2 Ba1 N2 C21 -175.9(4) . . . . ?
B1 Ba1 N2 C21 -7.2(4) . . . . ?
P2 Ba1 N2 C21 -178.0(5) . . . . ?
P1 Ba1 N2 C21 -43.2(4) . . . . ?
N1 Ba1 N2 P2 109.86(19) . . . . ?
O2 Ba1 N2 P2 -98.2(2) . . . . ?
O1 Ba1 N2 P2 -11.3(3) . . . . ?
B2 Ba1 N2 P2 2.07(18) . . . . ?
B1 Ba1 N2 P2 170.82(17) . . . . ?
P1 Ba1 N2 P2 134.74(15) . . . . ?
N2 P2 B2 Ba1 2.5(2) . . . . ?
C40 P2 B2 Ba1 129.08(18) . . . . ?
C29 P2 B2 Ba1 -121.15(18) . . . . ?
N1 Ba1 B2 P2 -95.5(2) . . . . ?
N2 Ba1 B2 P2 -1.66(15) . . . . ?
O2 Ba1 B2 P2 89.7(2) . . . . ?
O1 Ba1 B2 P2 169.5(2) . . . . ?
B1 Ba1 B2 P2 -135.5(6) . . . . ?
P1 Ba1 B2 P2 -96.7(2) . . . . ?
N1 P1 B1 Ba1 -8.9(2) . . . . ?
C9 P1 B1 Ba1 -132.89(18) . . . . ?
C15 P1 B1 Ba1 114.39(19) . . . . ?
N1 Ba1 B1 P1 5.88(15) . . . . ?
N2 Ba1 B1 P1 -77.3(2) . . . . ?
O2 Ba1 B1 P1 -173.9(2) . . . . ?
O1 Ba1 B1 P1 104.1(2) . . . . ?
B2 Ba1 B1 P1 50.1(8) . . . . ?
P2 Ba1 B1 P1 -68.0(3) . . . . ?
P1 N1 C1 C3 88.2(5) . . . . ?
Ba1 N1 C1 C3 -85.6(5) . . . . ?
P1 N1 C1 C2 -149.4(4) . . . . ?
Ba1 N1 C1 C2 36.9(6) . . . . ?
N1 C1 C3 C4 -133.2(5) . . . . ?
C2 C1 C3 C4 105.3(6) . . . . ?
N1 C1 C3 C8 46.0(7) . . . . ?
C2 C1 C3 C8 -75.4(6) . . . . ?
C8 C3 C4 C5 -1.6(9) . . . . ?
C1 C3 C4 C5 177.7(6) . . . . ?
C3 C4 C5 C6 1.2(12) . . . . ?
C4 C5 C6 C7 0.0(12) . . . . ?
C5 C6 C7 C8 -0.8(11) . . . . ?
C6 C7 C8 C3 0.4(10) . . . . ?
C4 C3 C8 C7 0.8(9) . . . . ?
C1 C3 C8 C7 -178.5(5) . . . . ?
N1 P1 C9 C14 -68.2(4) . . . . ?
C15 P1 C9 C14 170.8(4) . . . . ?
B1 P1 C9 C14 55.2(5) . . . . ?
Ba1 P1 C9 C14 -19.2(5) . . . . ?
N1 P1 C9 C10 106.8(4) . . . . ?
C15 P1 C9 C10 -14.1(5) . . . . ?
B1 P1 C9 C10 -129.8(4) . . . . ?
Ba1 P1 C9 C10 155.8(3) . . . . ?
C14 C9 C10 C11 -0.7(7) . . . . ?
P1 C9 C10 C11 -175.8(4) . . . . ?
C9 C10 C11 C12 1.4(8) . . . . ?
C10 C11 C12 C13 -1.4(8) . . . . ?
C11 C12 C13 C14 0.8(9) . . . . ?
C12 C13 C14 C9 -0.1(9) . . . . ?
C10 C9 C14 C13 0.1(8) . . . . ?
P1 C9 C14 C13 175.3(5) . . . . ?
N1 P1 C15 C20 -2.0(5) . . . . ?
C9 P1 C15 C20 118.8(4) . . . . ?
B1 P1 C15 C20 -124.5(4) . . . . ?
Ba1 P1 C15 C20 -53.3(4) . . . . ?
N1 P1 C15 C16 173.4(4) . . . . ?
C9 P1 C15 C16 -65.8(4) . . . . ?
B1 P1 C15 C16 50.9(5) . . . . ?
Ba1 P1 C15 C16 122.1(4) . . . . ?
C20 C15 C16 C17 1.2(8) . . . . ?
P1 C15 C16 C17 -174.3(4) . . . . ?
C15 C16 C17 C18 -0.6(9) . . . . ?
C16 C17 C18 C19 -0.1(9) . . . . ?
C17 C18 C19 C20 0.2(9) . . . . ?
C16 C15 C20 C19 -1.1(8) . . . . ?
P1 C15 C20 C19 174.4(4) . . . . ?
C18 C19 C20 C15 0.4(9) . . . . ?
P2 N2 C21 C23 148.9(3) . . . . ?
Ba1 N2 C21 C23 -33.4(5) . . . . ?
P2 N2 C21 C22 -88.7(5) . . . . ?
Ba1 N2 C21 C22 89.1(5) . . . . ?
N2 C21 C23 C28 -111.5(5) . . . . ?
C22 C21 C23 C28 125.7(5) . . . . ?
N2 C21 C23 C24 69.0(6) . . . . ?
C22 C21 C23 C24 -53.8(6) . . . . ?
C28 C23 C24 C25 1.4(8) . . . . ?
C21 C23 C24 C25 -179.1(5) . . . . ?
C23 C24 C25 C26 -1.9(10) . . . . ?
C24 C25 C26 C27 1.6(11) . . . . ?
C25 C26 C27 C28 -1.0(11) . . . . ?
C24 C23 C28 C27 -0.8(8) . . . . ?
C21 C23 C28 C27 179.7(5) . . . . ?
C26 C27 C28 C23 0.6(10) . . . . ?
N2 P2 C29 C30 -14.1(5) . . . . ?
C40 P2 C29 C30 -135.5(4) . . . . ?
B2 P2 C29 C30 107.9(4) . . . . ?
Ba1 P2 C29 C30 38.5(5) . . . . ?
N2 P2 C29 C34 170.9(4) . . . . ?
C40 P2 C29 C34 49.5(5) . . . . ?
B2 P2 C29 C34 -67.1(5) . . . . ?
Ba1 P2 C29 C34 -136.5(4) . . . . ?
C34 C29 C30 C31 -1.3(8) . . . . ?
P2 C29 C30 C31 -176.4(4) . . . . ?
C29 C30 C31 C32 0.7(9) . . . . ?
C30 C31 C32 C33 0.0(9) . . . . ?
C31 C32 C33 C34 0.0(10) . . . . ?
C32 C33 C34 C29 -0.7(9) . . . . ?
C30 C29 C34 C33 1.4(8) . . . . ?
P2 C29 C34 C33 176.4(5) . . . . ?
C40 C35 C36 C37 0.8(8) . . . . ?
C35 C36 C37 C38 -0.6(8) . . . . ?
C36 C37 C38 C39 -0.4(8) . . . . ?
C37 C38 C39 C40 1.3(8) . . . . ?
C36 C35 C40 C39 0.0(7) . . . . ?
C36 C35 C40 P2 175.2(4) . . . . ?
C38 C39 C40 C35 -1.1(8) . . . . ?
C38 C39 C40 P2 -176.3(4) . . . . ?
N2 P2 C40 C35 -81.2(4) . . . . ?
C29 P2 C40 C35 40.0(4) . . . . ?
B2 P2 C40 C35 154.0(4) . . . . ?
Ba1 P2 C40 C35 -133.3(3) . . . . ?
N2 P2 C40 C39 94.0(4) . . . . ?
C29 P2 C40 C39 -144.9(4) . . . . ?
B2 P2 C40 C39 -30.8(5) . . . . ?
Ba1 P2 C40 C39 41.9(5) . . . . ?
C44 O1 C41 C42 -18.9(13) . . . . ?
Ba1 O1 C41 C42 163.7(9) . . . . ?
O1 C41 C42 C43 12.3(18) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
C41 O1 C44 C43 18.0(11) . . . . ?
Ba1 O1 C44 C43 -164.5(8) . . . . ?
C42 C43 C44 O1 -10.5(17) . . . . ?
C48 O2 C45 C46 2.5(7) . . . . ?
Ba1 O2 C45 C46 162.8(4) . . . . ?
O2 C45 C46 C47 -25.2(7) . . . . ?
C45 C46 C47 C48 36.9(7) . . . . ?
C45 O2 C48 C47 21.4(7) . . . . ?
Ba1 O2 C48 C47 -140.2(5) . . . . ?
C46 C47 C48 O2 -35.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        70.75
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.611
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.075
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8b_s_isomer
_database_code_depnum_ccdc_archive 'CCDC 1053411'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H60 B2 Ba N2 O2 P2'
_chemical_formula_sum            'C48 H60 B2 Ba N2 O2 P2'
_chemical_formula_weight         917.87
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.1465(5)
_cell_length_b                   14.7929(3)
_cell_length_c                   13.7413(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.316(5)
_cell_angle_gamma                90.00
_cell_volume                     2374.34(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8351
_cell_measurement_theta_min      3.6179
_cell_measurement_theta_max      70.6492

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_absorpt_coefficient_mu    7.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11397
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         70.78
_reflns_number_total             6453
_reflns_number_gt                6337
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0586P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(3)
_refine_ls_number_reflns         6453
_refine_ls_number_parameters     541
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.087276(16) 0.60138(2) 0.788701(16) 0.02807(7) Uani 1 1 d . . .
P1 P 0.25275(9) 0.78133(8) 0.95184(9) 0.0267(2) Uani 1 1 d . . .
P2 P -0.20602(9) 0.55291(7) 0.67499(8) 0.0263(2) Uani 1 1 d . . .
O1 O 0.1343(3) 0.5373(3) 0.6302(3) 0.0481(9) Uani 1 1 d . . .
O2 O 0.2253(3) 0.4573(3) 0.9043(3) 0.0551(10) Uani 1 1 d . . .
N1 N 0.1527(3) 0.7199(3) 0.9537(3) 0.0283(7) Uani 1 1 d . . .
N2 N -0.1354(3) 0.6367(2) 0.6620(3) 0.0270(7) Uani 1 1 d . . .
B1 B 0.3060(5) 0.7317(4) 0.8543(5) 0.0346(11) Uani 1 1 d . . .
B2 B -0.1038(5) 0.4675(4) 0.7792(4) 0.0331(11) Uani 1 1 d . . .
C1 C 0.1218(4) 0.7309(3) 1.0437(3) 0.0298(9) Uani 1 1 d . . .
H1 H 0.1340 0.7942 1.0676 0.036 Uiso 1 1 calc R . .
C2 C -0.0058(4) 0.7085(4) 0.9994(4) 0.0426(12) Uani 1 1 d . . .
H2A H -0.0508 0.7529 0.9460 0.064 Uiso 1 1 calc R . .
H2B H -0.0255 0.7089 1.0586 0.064 Uiso 1 1 calc R . .
H2C H -0.0208 0.6498 0.9660 0.064 Uiso 1 1 calc R . .
C3 C 0.1938(4) 0.6711(3) 1.1411(4) 0.0328(10) Uani 1 1 d . . .
C4 C 0.2149(5) 0.5809(3) 1.1285(4) 0.0452(13) Uani 1 1 d . . .
H4 H 0.1826 0.5559 1.0586 0.054 Uiso 1 1 calc R . .
C5 C 0.2827(5) 0.5275(4) 1.2173(5) 0.0543(14) Uani 1 1 d . . .
H5 H 0.2941 0.4671 1.2062 0.065 Uiso 1 1 calc R . .
C6 C 0.3333(6) 0.5620(5) 1.3212(5) 0.0618(18) Uani 1 1 d . . .
H6 H 0.3799 0.5260 1.3806 0.074 Uiso 1 1 calc R . .
C7 C 0.3139(7) 0.6508(5) 1.3358(5) 0.0638(18) Uani 1 1 d . . .
H7 H 0.3472 0.6752 1.4060 0.077 Uiso 1 1 calc R . .
C8 C 0.2447(5) 0.7054(4) 1.2467(4) 0.0472(12) Uani 1 1 d . . .
H8 H 0.2328 0.7655 1.2585 0.057 Uiso 1 1 calc R . .
C9 C 0.3729(3) 0.7946(3) 1.0880(3) 0.0301(9) Uani 1 1 d . . .
C10 C 0.4399(4) 0.7191(4) 1.1377(4) 0.0402(11) Uani 1 1 d . . .
H10 H 0.4263 0.6651 1.0990 0.048 Uiso 1 1 calc R . .
C11 C 0.5279(4) 0.7237(4) 1.2457(4) 0.0483(13) Uani 1 1 d . . .
H11 H 0.5723 0.6731 1.2788 0.058 Uiso 1 1 calc R . .
C12 C 0.5481(4) 0.8045(4) 1.3026(4) 0.0458(13) Uani 1 1 d . . .
H12 H 0.6061 0.8080 1.3743 0.055 Uiso 1 1 calc R . .
C13 C 0.4827(4) 0.8796(4) 1.2537(4) 0.0387(10) Uani 1 1 d . . .
H13 H 0.4976 0.9339 1.2920 0.046 Uiso 1 1 calc R . .
C14 C 0.3945(4) 0.8747(3) 1.1474(4) 0.0332(9) Uani 1 1 d . . .
H14 H 0.3495 0.9254 1.1156 0.040 Uiso 1 1 calc R . .
C15 C 0.2052(4) 0.8979(3) 0.9095(3) 0.0296(9) Uani 1 1 d . . .
C16 C 0.2746(5) 0.9602(4) 0.8912(4) 0.0411(11) Uani 1 1 d . . .
H16 H 0.3489 0.9445 0.9065 0.049 Uiso 1 1 calc R . .
C17 C 0.2328(5) 1.0455(4) 0.8503(4) 0.0488(13) Uani 1 1 d . . .
H17 H 0.2792 1.0867 0.8382 0.059 Uiso 1 1 calc R . .
C18 C 0.1232(5) 1.0694(4) 0.8276(4) 0.0525(13) Uani 1 1 d . . .
H18 H 0.0953 1.1264 0.7994 0.063 Uiso 1 1 calc R . .
C19 C 0.0550(5) 1.0094(4) 0.8464(4) 0.0475(12) Uani 1 1 d . . .
H19 H -0.0186 1.0262 0.8324 0.057 Uiso 1 1 calc R . .
C20 C 0.0949(4) 0.9243(4) 0.8859(4) 0.0385(11) Uani 1 1 d . . .
H20 H 0.0471 0.8838 0.8971 0.046 Uiso 1 1 calc R . .
C21 C -0.1946(4) 0.7155(3) 0.5935(4) 0.0312(9) Uani 1 1 d . . .
H21 H -0.2665 0.6950 0.5326 0.037 Uiso 1 1 calc R . .
C22 C -0.2218(5) 0.7887(3) 0.6574(4) 0.0432(11) Uani 1 1 d . . .
H22A H -0.2723 0.7643 0.6837 0.065 Uiso 1 1 calc R . .
H22B H -0.2579 0.8391 0.6102 0.065 Uiso 1 1 calc R . .
H22C H -0.1521 0.8084 0.7184 0.065 Uiso 1 1 calc R . .
C23 C -0.1181(4) 0.7529(3) 0.5470(3) 0.0308(9) Uani 1 1 d . . .
C24 C -0.0144(4) 0.7942(3) 0.6151(4) 0.0412(11) Uani 1 1 d . . .
H24 H 0.0068 0.8007 0.6892 0.049 Uiso 1 1 calc R . .
C25 C 0.0583(5) 0.8261(4) 0.5745(5) 0.0549(15) Uani 1 1 d . . .
H25 H 0.1288 0.8508 0.6222 0.066 Uiso 1 1 calc R . .
C26 C 0.0266(6) 0.8214(5) 0.4644(6) 0.0630(17) Uani 1 1 d . . .
H26 H 0.0738 0.8450 0.4369 0.076 Uiso 1 1 calc R . .
C27 C -0.0760(5) 0.7809(4) 0.3954(5) 0.0553(15) Uani 1 1 d . . .
H27 H -0.0973 0.7762 0.3210 0.066 Uiso 1 1 calc R . .
C28 C -0.1479(5) 0.7473(4) 0.4357(4) 0.0422(11) Uani 1 1 d . . .
H28 H -0.2170 0.7206 0.3879 0.051 Uiso 1 1 calc R . .
C29 C -0.3182(3) 0.5872(2) 0.7099(3) 0.0267(9) Uani 1 1 d . . .
C30 C -0.2952(4) 0.5889(3) 0.8198(3) 0.0362(11) Uani 1 1 d . . .
H30 H -0.2245 0.5693 0.8738 0.043 Uiso 1 1 calc R . .
C31 C -0.3774(5) 0.6195(4) 0.8485(4) 0.0446(13) Uani 1 1 d . . .
H31 H -0.3618 0.6194 0.9217 0.054 Uiso 1 1 calc R . .
C32 C -0.4819(5) 0.6501(3) 0.7699(5) 0.0451(12) Uani 1 1 d . . .
H32 H -0.5362 0.6712 0.7901 0.054 Uiso 1 1 calc R . .
C33 C -0.5058(4) 0.6493(3) 0.6605(4) 0.0400(11) Uani 1 1 d . . .
H33 H -0.5761 0.6701 0.6072 0.048 Uiso 1 1 calc R . .
C34 C -0.4250(4) 0.6177(3) 0.6307(3) 0.0343(10) Uani 1 1 d . . .
H34 H -0.4419 0.6167 0.5572 0.041 Uiso 1 1 calc R . .
C35 C -0.2896(4) 0.4923(3) 0.5453(3) 0.0295(9) Uani 1 1 d . . .
C36 C -0.3683(4) 0.4261(4) 0.5387(4) 0.0386(11) Uani 1 1 d . . .
H36 H -0.3818 0.4159 0.5986 0.046 Uiso 1 1 calc R . .
C37 C -0.4263(5) 0.3758(4) 0.4448(4) 0.0468(12) Uani 1 1 d . . .
H37 H -0.4778 0.3314 0.4414 0.056 Uiso 1 1 calc R . .
C38 C -0.4068(5) 0.3925(4) 0.3547(4) 0.0509(14) Uani 1 1 d . . .
H38 H -0.4472 0.3603 0.2900 0.061 Uiso 1 1 calc R . .
C39 C -0.3282(5) 0.4560(4) 0.3616(4) 0.0467(13) Uani 1 1 d . . .
H39 H -0.3141 0.4655 0.3019 0.056 Uiso 1 1 calc R . .
C40 C -0.2687(4) 0.5068(4) 0.4570(4) 0.0379(10) Uani 1 1 d . . .
H40 H -0.2155 0.5499 0.4609 0.046 Uiso 1 1 calc R . .
C41 C 0.0683(5) 0.5653(5) 0.5177(5) 0.0593(15) Uani 1 1 d . . .
H41A H 0.0298 0.6222 0.5134 0.071 Uiso 1 1 calc R . .
H41B H 0.0114 0.5200 0.4763 0.071 Uiso 1 1 calc R . .
C42 C 0.1537(5) 0.5754(6) 0.4749(5) 0.076(3) Uani 1 1 d . . .
H42A H 0.1904 0.6342 0.4928 0.091 Uiso 1 1 calc R . .
H42B H 0.1185 0.5666 0.3962 0.091 Uiso 1 1 calc R . .
C43 C 0.2382(5) 0.4997(4) 0.5356(4) 0.0514(14) Uani 1 1 d . . .
H43A H 0.2115 0.4422 0.4988 0.062 Uiso 1 1 calc R . .
H43B H 0.3133 0.5125 0.5418 0.062 Uiso 1 1 calc R . .
C44 C 0.2410(4) 0.4994(4) 0.6448(4) 0.0504(13) Uani 1 1 d . . .
H44A H 0.2496 0.4382 0.6728 0.060 Uiso 1 1 calc R . .
H44B H 0.3047 0.5355 0.6962 0.060 Uiso 1 1 calc R . .
C45 C 0.1836(6) 0.3731(5) 0.9289(6) 0.0713(19) Uani 1 1 d . . .
H45A H 0.1619 0.3819 0.9868 0.086 Uiso 1 1 calc R . .
H45B H 0.1184 0.3498 0.8645 0.086 Uiso 1 1 calc R . .
C46 C 0.2813(8) 0.3127(6) 0.9638(14) 0.183(8) Uani 1 1 d . . .
H46A H 0.2936 0.2821 1.0308 0.220 Uiso 1 1 calc R . .
H46B H 0.2665 0.2674 0.9080 0.220 Uiso 1 1 calc R . .
C47 C 0.3770(8) 0.3614(8) 0.9814(13) 0.168(6) Uani 1 1 d . . .
H47A H 0.4102 0.3371 0.9368 0.201 Uiso 1 1 calc R . .
H47B H 0.4334 0.3566 1.0577 0.201 Uiso 1 1 calc R . .
C48 C 0.3472(6) 0.4534(6) 0.9541(7) 0.082(2) Uani 1 1 d . . .
H48A H 0.3748 0.4745 0.9037 0.099 Uiso 1 1 calc R . .
H48B H 0.3804 0.4908 1.0194 0.099 Uiso 1 1 calc R . .
H1CC H 0.230(4) 0.724(3) 0.773(4) 0.034(13) Uiso 1 1 d . . .
H1AA H 0.365(5) 0.775(4) 0.855(4) 0.047(15) Uiso 1 1 d . . .
H1BB H 0.346(4) 0.667(4) 0.881(4) 0.036(13) Uiso 1 1 d . . .
H2AA H -0.043(4) 0.435(4) 0.743(4) 0.040(14) Uiso 1 1 d . . .
H2CC H -0.149(5) 0.425(4) 0.791(5) 0.063(18) Uiso 1 1 d . . .
H2BB H -0.046(5) 0.512(4) 0.860(4) 0.049(15) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 N1 2.677(3) . ?
Ba1 N2 2.683(3) . ?
Ba1 O1 2.694(3) . ?
Ba1 O2 2.778(4) . ?
Ba1 B2 3.153(5) . ?
Ba1 B1 3.228(5) . ?
Ba1 P2 3.5062(10) . ?
Ba1 P1 3.5168(12) . ?
Ba1 H1CC 2.69(5) . ?
Ba1 H2AA 2.90(5) . ?
Ba1 H2BB 2.71(5) . ?
P1 N1 1.608(4) . ?
P1 C9 1.823(4) . ?
P1 C15 1.835(5) . ?
P1 B1 1.920(5) . ?
P2 N2 1.607(4) . ?
P2 C29 1.819(4) . ?
P2 C35 1.841(4) . ?
P2 B2 1.920(5) . ?
O1 C44 1.438(6) . ?
O1 C41 1.443(6) . ?
O2 C48 1.426(8) . ?
O2 C45 1.461(8) . ?
N1 C1 1.477(5) . ?
N2 C21 1.475(5) . ?
B1 H1CC 1.12(5) . ?
B1 H1AA 1.01(6) . ?
B1 H1BB 1.08(5) . ?
B2 H2AA 1.22(5) . ?
B2 H2CC 0.92(6) . ?
B2 H2BB 1.21(5) . ?
C1 C3 1.520(6) . ?
C1 C2 1.534(6) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C8 1.386(7) . ?
C3 C4 1.390(7) . ?
C4 C5 1.382(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(8) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.392(6) . ?
C9 C10 1.393(7) . ?
C10 C11 1.404(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.389(6) . ?
C15 C16 1.399(6) . ?
C16 C17 1.387(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C23 1.521(6) . ?
C21 C22 1.537(6) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.392(7) . ?
C23 C28 1.396(6) . ?
C24 C25 1.391(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.398(5) . ?
C29 C34 1.399(6) . ?
C30 C31 1.386(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.378(6) . ?
C35 C36 1.397(6) . ?
C36 C37 1.378(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.397(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.367(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.399(7) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.496(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.528(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.483(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.453(11) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.371(14) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.418(11) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ba1 N2 104.66(11) . . ?
N1 Ba1 O1 144.23(11) . . ?
N2 Ba1 O1 97.51(10) . . ?
N1 Ba1 O2 98.44(12) . . ?
N2 Ba1 O2 138.83(12) . . ?
O1 Ba1 O2 81.96(12) . . ?
N1 Ba1 B2 112.74(12) . . ?
N2 Ba1 B2 58.96(12) . . ?
O1 Ba1 B2 102.68(13) . . ?
O2 Ba1 B2 80.84(13) . . ?
N1 Ba1 B1 58.22(12) . . ?
N2 Ba1 B1 129.19(13) . . ?
O1 Ba1 B1 86.02(12) . . ?
O2 Ba1 B1 91.95(14) . . ?
B2 Ba1 B1 167.70(14) . . ?
N1 Ba1 P2 111.82(7) . . ?
N2 Ba1 P2 26.01(7) . . ?
O1 Ba1 P2 100.43(8) . . ?
O2 Ba1 P2 113.22(9) . . ?
B2 Ba1 P2 32.97(10) . . ?
B1 Ba1 P2 154.58(11) . . ?
N1 Ba1 P1 25.83(7) . . ?
N2 Ba1 P1 115.96(8) . . ?
O1 Ba1 P1 118.51(8) . . ?
O2 Ba1 P1 99.54(9) . . ?
B2 Ba1 P1 138.55(10) . . ?
B1 Ba1 P1 32.72(9) . . ?
P2 Ba1 P1 132.14(3) . . ?
N1 Ba1 H1CC 70.3(10) . . ?
N2 Ba1 H1CC 114.2(10) . . ?
O1 Ba1 H1CC 75.2(10) . . ?
O2 Ba1 H1CC 105.5(10) . . ?
B2 Ba1 H1CC 172.8(10) . . ?
B1 Ba1 H1CC 19.1(10) . . ?
P2 Ba1 H1CC 140.1(10) . . ?
P1 Ba1 H1CC 44.8(10) . . ?
N1 Ba1 H2AA 132.0(9) . . ?
N2 Ba1 H2AA 70.4(11) . . ?
O1 Ba1 H2AA 81.8(9) . . ?
O2 Ba1 H2AA 68.8(11) . . ?
B2 Ba1 H2AA 22.8(9) . . ?
B1 Ba1 H2AA 158.4(10) . . ?
P2 Ba1 H2AA 46.4(11) . . ?
P1 Ba1 H2AA 155.9(9) . . ?
H1CC Ba1 H2AA 156.8(13) . . ?
N1 Ba1 H2BB 91.3(12) . . ?
N2 Ba1 H2BB 68.5(12) . . ?
O1 Ba1 H2BB 123.2(12) . . ?
O2 Ba1 H2BB 77.5(12) . . ?
B2 Ba1 H2BB 22.2(11) . . ?
B1 Ba1 H2BB 146.2(11) . . ?
P2 Ba1 H2BB 45.5(11) . . ?
P1 Ba1 H2BB 116.9(11) . . ?
H1CC Ba1 H2BB 161.6(15) . . ?
H2AA Ba1 H2BB 41.4(15) . . ?
N1 P1 C9 111.95(19) . . ?
N1 P1 C15 112.0(2) . . ?
C9 P1 C15 103.5(2) . . ?
N1 P1 B1 111.0(2) . . ?
C9 P1 B1 109.6(2) . . ?
C15 P1 B1 108.6(2) . . ?
N1 P1 Ba1 46.49(12) . . ?
C9 P1 Ba1 136.64(15) . . ?
C15 P1 Ba1 119.22(15) . . ?
B1 P1 Ba1 65.34(17) . . ?
N2 P2 C29 113.15(17) . . ?
N2 P2 C35 112.74(19) . . ?
C29 P2 C35 101.24(18) . . ?
N2 P2 B2 110.4(2) . . ?
C29 P2 B2 111.2(2) . . ?
C35 P2 B2 107.7(2) . . ?
N2 P2 Ba1 47.05(13) . . ?
C29 P2 Ba1 133.15(13) . . ?
C35 P2 Ba1 125.23(13) . . ?
B2 P2 Ba1 63.36(16) . . ?
C44 O1 C41 109.2(4) . . ?
C44 O1 Ba1 126.6(3) . . ?
C41 O1 Ba1 121.1(3) . . ?
C48 O2 C45 108.2(5) . . ?
C48 O2 Ba1 126.9(4) . . ?
C45 O2 Ba1 124.8(3) . . ?
C1 N1 P1 119.5(3) . . ?
C1 N1 Ba1 132.6(3) . . ?
P1 N1 Ba1 107.68(15) . . ?
C21 N2 P2 121.2(3) . . ?
C21 N2 Ba1 131.8(3) . . ?
P2 N2 Ba1 106.94(16) . . ?
P1 B1 Ba1 81.95(17) . . ?
P1 B1 H1CC 107(2) . . ?
Ba1 B1 H1CC 52(2) . . ?
P1 B1 H1AA 106(3) . . ?
Ba1 B1 H1AA 166(3) . . ?
H1CC B1 H1AA 114(4) . . ?
P1 B1 H1BB 112(3) . . ?
Ba1 B1 H1BB 78(3) . . ?
H1CC B1 H1BB 109(4) . . ?
H1AA B1 H1BB 108(4) . . ?
P2 B2 Ba1 83.66(17) . . ?
P2 B2 H2AA 108(2) . . ?
Ba1 B2 H2AA 67(3) . . ?
P2 B2 H2CC 107(4) . . ?
Ba1 B2 H2CC 168(4) . . ?
H2AA B2 H2CC 113(5) . . ?
P2 B2 H2BB 104(3) . . ?
Ba1 B2 H2BB 58(2) . . ?
H2AA B2 H2BB 110(4) . . ?
H2CC B2 H2BB 113(4) . . ?
N1 C1 C3 111.9(3) . . ?
N1 C1 C2 108.4(4) . . ?
C3 C1 C2 110.4(4) . . ?
N1 C1 H1 108.7 . . ?
C3 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C3 C4 117.0(5) . . ?
C8 C3 C1 121.0(4) . . ?
C4 C3 C1 122.0(4) . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 118.4(6) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C8 121.0(7) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C7 120.8(6) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C14 C9 C10 118.9(4) . . ?
C14 C9 P1 122.7(3) . . ?
C10 C9 P1 118.2(4) . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C20 C15 C16 118.0(5) . . ?
C20 C15 P1 120.4(4) . . ?
C16 C15 P1 121.4(4) . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 121.2(5) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
N2 C21 C23 107.4(3) . . ?
N2 C21 C22 112.6(4) . . ?
C23 C21 C22 110.8(4) . . ?
N2 C21 H21 108.6 . . ?
C23 C21 H21 108.6 . . ?
C22 C21 H21 108.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 117.3(4) . . ?
C24 C23 C21 120.7(4) . . ?
C28 C23 C21 122.0(4) . . ?
C25 C24 C23 121.4(5) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 120.5(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.0(5) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 120.7(5) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C23 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 C34 118.5(4) . . ?
C30 C29 P2 119.3(3) . . ?
C34 C29 P2 122.1(3) . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.6(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.8(4) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C40 C35 C36 119.5(4) . . ?
C40 C35 P2 120.3(4) . . ?
C36 C35 P2 119.9(3) . . ?
C37 C36 C35 120.9(5) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 119.2(5) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 120.0(5) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.9(5) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C39 119.4(5) . . ?
C35 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
O1 C41 C42 105.0(4) . . ?
O1 C41 H41A 110.7 . . ?
C42 C41 H41A 110.7 . . ?
O1 C41 H41B 110.7 . . ?
C42 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C41 C42 C43 101.6(5) . . ?
C41 C42 H42A 111.5 . . ?
C43 C42 H42A 111.5 . . ?
C41 C42 H42B 111.5 . . ?
C43 C42 H42B 111.5 . . ?
H42A C42 H42B 109.3 . . ?
C44 C43 C42 103.2(4) . . ?
C44 C43 H43A 111.1 . . ?
C42 C43 H43A 111.1 . . ?
C44 C43 H43B 111.1 . . ?
C42 C43 H43B 111.1 . . ?
H43A C43 H43B 109.1 . . ?
O1 C44 C43 106.8(4) . . ?
O1 C44 H44A 110.4 . . ?
C43 C44 H44A 110.4 . . ?
O1 C44 H44B 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C46 C45 O2 103.4(7) . . ?
C46 C45 H45A 111.1 . . ?
O2 C45 H45A 111.1 . . ?
C46 C45 H45B 111.1 . . ?
O2 C45 H45B 111.1 . . ?
H45A C45 H45B 109.1 . . ?
C47 C46 C45 109.6(8) . . ?
C47 C46 H46A 109.7 . . ?
C45 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C46 C47 C48 109.8(8) . . ?
C46 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C47 C48 O2 106.1(7) . . ?
C47 C48 H48A 110.5 . . ?
O2 C48 H48A 110.5 . . ?
C47 C48 H48B 110.5 . . ?
O2 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ba1 P1 N1 68.9(2) . . . . ?
O1 Ba1 P1 N1 -175.6(2) . . . . ?
O2 Ba1 P1 N1 -89.7(2) . . . . ?
B2 Ba1 P1 N1 -2.7(2) . . . . ?
B1 Ba1 P1 N1 -168.3(3) . . . . ?
P2 Ba1 P1 N1 44.06(19) . . . . ?
N1 Ba1 P1 C9 75.3(3) . . . . ?
N2 Ba1 P1 C9 144.2(2) . . . . ?
O1 Ba1 P1 C9 -100.4(2) . . . . ?
O2 Ba1 P1 C9 -14.4(2) . . . . ?
B2 Ba1 P1 C9 72.5(2) . . . . ?
B1 Ba1 P1 C9 -93.0(3) . . . . ?
P2 Ba1 P1 C9 119.31(19) . . . . ?
N1 Ba1 P1 C15 -93.4(2) . . . . ?
N2 Ba1 P1 C15 -24.53(17) . . . . ?
O1 Ba1 P1 C15 90.92(18) . . . . ?
O2 Ba1 P1 C15 176.90(18) . . . . ?
B2 Ba1 P1 C15 -96.2(2) . . . . ?
B1 Ba1 P1 C15 98.3(2) . . . . ?
P2 Ba1 P1 C15 -49.37(16) . . . . ?
N1 Ba1 P1 B1 168.3(3) . . . . ?
N2 Ba1 P1 B1 -122.8(2) . . . . ?
O1 Ba1 P1 B1 -7.4(2) . . . . ?
O2 Ba1 P1 B1 78.6(2) . . . . ?
B2 Ba1 P1 B1 165.5(2) . . . . ?
P2 Ba1 P1 B1 -147.7(2) . . . . ?
N1 Ba1 P2 N2 78.51(18) . . . . ?
O1 Ba1 P2 N2 -85.73(19) . . . . ?
O2 Ba1 P2 N2 -171.38(19) . . . . ?
B2 Ba1 P2 N2 177.0(3) . . . . ?
B1 Ba1 P2 N2 17.1(3) . . . . ?
P1 Ba1 P2 N2 59.46(17) . . . . ?
N1 Ba1 P2 C29 -3.6(2) . . . . ?
N2 Ba1 P2 C29 -82.2(2) . . . . ?
O1 Ba1 P2 C29 -167.88(19) . . . . ?
O2 Ba1 P2 C29 106.5(2) . . . . ?
B2 Ba1 P2 C29 94.9(3) . . . . ?
B1 Ba1 P2 C29 -65.0(3) . . . . ?
P1 Ba1 P2 C29 -22.69(18) . . . . ?
N1 Ba1 P2 C35 167.9(2) . . . . ?
N2 Ba1 P2 C35 89.4(2) . . . . ?
O1 Ba1 P2 C35 3.6(2) . . . . ?
O2 Ba1 P2 C35 -82.0(2) . . . . ?
B2 Ba1 P2 C35 -93.6(3) . . . . ?
B1 Ba1 P2 C35 106.5(3) . . . . ?
P1 Ba1 P2 C35 148.84(18) . . . . ?
N1 Ba1 P2 B2 -98.5(2) . . . . ?
N2 Ba1 P2 B2 -177.0(3) . . . . ?
O1 Ba1 P2 B2 97.3(2) . . . . ?
O2 Ba1 P2 B2 11.6(2) . . . . ?
B1 Ba1 P2 B2 -159.9(3) . . . . ?
P1 Ba1 P2 B2 -117.55(19) . . . . ?
N1 Ba1 O1 C44 56.4(5) . . . . ?
N2 Ba1 O1 C44 -175.4(4) . . . . ?
O2 Ba1 O1 C44 -36.9(4) . . . . ?
B2 Ba1 O1 C44 -115.6(4) . . . . ?
B1 Ba1 O1 C44 55.6(4) . . . . ?
P2 Ba1 O1 C44 -149.2(4) . . . . ?
P1 Ba1 O1 C44 59.6(4) . . . . ?
N1 Ba1 O1 C41 -101.8(4) . . . . ?
N2 Ba1 O1 C41 26.5(4) . . . . ?
O2 Ba1 O1 C41 165.0(4) . . . . ?
B2 Ba1 O1 C41 86.3(4) . . . . ?
B1 Ba1 O1 C41 -102.5(4) . . . . ?
P2 Ba1 O1 C41 52.7(4) . . . . ?
P1 Ba1 O1 C41 -98.5(4) . . . . ?
N1 Ba1 O2 C48 -65.9(6) . . . . ?
N2 Ba1 O2 C48 170.1(5) . . . . ?
O1 Ba1 O2 C48 77.9(6) . . . . ?
B2 Ba1 O2 C48 -177.8(6) . . . . ?
B1 Ba1 O2 C48 -7.8(6) . . . . ?
P2 Ba1 O2 C48 175.9(6) . . . . ?
P1 Ba1 O2 C48 -39.8(6) . . . . ?
N1 Ba1 O2 C45 110.7(5) . . . . ?
N2 Ba1 O2 C45 -13.3(6) . . . . ?
O1 Ba1 O2 C45 -105.5(5) . . . . ?
B2 Ba1 O2 C45 -1.2(5) . . . . ?
B1 Ba1 O2 C45 168.8(5) . . . . ?
P2 Ba1 O2 C45 -7.5(5) . . . . ?
P1 Ba1 O2 C45 136.8(5) . . . . ?
C9 P1 N1 C1 40.5(4) . . . . ?
C15 P1 N1 C1 -75.1(4) . . . . ?
B1 P1 N1 C1 163.4(3) . . . . ?
Ba1 P1 N1 C1 174.8(4) . . . . ?
C9 P1 N1 Ba1 -134.29(18) . . . . ?
C15 P1 N1 Ba1 110.05(18) . . . . ?
B1 P1 N1 Ba1 -11.4(3) . . . . ?
N2 Ba1 N1 C1 66.2(4) . . . . ?
O1 Ba1 N1 C1 -167.3(3) . . . . ?
O2 Ba1 N1 C1 -79.4(4) . . . . ?
B2 Ba1 N1 C1 4.1(4) . . . . ?
B1 Ba1 N1 C1 -166.5(4) . . . . ?
P2 Ba1 N1 C1 39.9(4) . . . . ?
P1 Ba1 N1 C1 -173.9(5) . . . . ?
N2 Ba1 N1 P1 -119.89(17) . . . . ?
O1 Ba1 N1 P1 6.6(3) . . . . ?
O2 Ba1 N1 P1 94.49(19) . . . . ?
B2 Ba1 N1 P1 178.04(17) . . . . ?
B1 Ba1 N1 P1 7.44(17) . . . . ?
P2 Ba1 N1 P1 -146.26(14) . . . . ?
C29 P2 N2 C21 -49.6(4) . . . . ?
C35 P2 N2 C21 64.5(4) . . . . ?
B2 P2 N2 C21 -175.0(3) . . . . ?
Ba1 P2 N2 C21 -177.8(4) . . . . ?
C29 P2 N2 Ba1 128.19(17) . . . . ?
C35 P2 N2 Ba1 -117.67(18) . . . . ?
B2 P2 N2 Ba1 2.9(2) . . . . ?
N1 Ba1 N2 C21 67.6(3) . . . . ?
O1 Ba1 N2 C21 -84.1(3) . . . . ?
O2 Ba1 N2 C21 -170.4(3) . . . . ?
B2 Ba1 N2 C21 175.6(4) . . . . ?
B1 Ba1 N2 C21 6.9(4) . . . . ?
P2 Ba1 N2 C21 177.5(4) . . . . ?
P1 Ba1 N2 C21 42.7(3) . . . . ?
N1 Ba1 N2 P2 -109.89(16) . . . . ?
O1 Ba1 N2 P2 98.42(17) . . . . ?
O2 Ba1 N2 P2 12.1(3) . . . . ?
B2 Ba1 N2 P2 -1.90(16) . . . . ?
B1 Ba1 N2 P2 -170.60(15) . . . . ?
P1 Ba1 N2 P2 -134.74(13) . . . . ?
N1 P1 B1 Ba1 9.1(2) . . . . ?
C9 P1 B1 Ba1 133.28(17) . . . . ?
C15 P1 B1 Ba1 -114.35(17) . . . . ?
N1 Ba1 B1 P1 -5.99(14) . . . . ?
N2 Ba1 B1 P1 77.1(2) . . . . ?
O1 Ba1 B1 P1 173.49(19) . . . . ?
O2 Ba1 B1 P1 -104.71(19) . . . . ?
B2 Ba1 B1 P1 -51.0(7) . . . . ?
P2 Ba1 B1 P1 67.5(3) . . . . ?
N2 P2 B2 Ba1 -2.3(2) . . . . ?
C29 P2 B2 Ba1 -128.76(15) . . . . ?
C35 P2 B2 Ba1 121.14(16) . . . . ?
N1 Ba1 B2 P2 95.43(18) . . . . ?
N2 Ba1 B2 P2 1.53(13) . . . . ?
O1 Ba1 B2 P2 -89.66(18) . . . . ?
O2 Ba1 B2 P2 -169.2(2) . . . . ?
B1 Ba1 B2 P2 136.1(6) . . . . ?
P1 Ba1 B2 P2 96.72(18) . . . . ?
P1 N1 C1 C3 -88.3(4) . . . . ?
Ba1 N1 C1 C3 85.0(4) . . . . ?
P1 N1 C1 C2 149.7(3) . . . . ?
Ba1 N1 C1 C2 -37.0(5) . . . . ?
N1 C1 C3 C8 132.6(5) . . . . ?
C2 C1 C3 C8 -106.6(5) . . . . ?
N1 C1 C3 C4 -45.1(6) . . . . ?
C2 C1 C3 C4 75.7(5) . . . . ?
C8 C3 C4 C5 0.6(8) . . . . ?
C1 C3 C4 C5 178.5(5) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C4 C5 C6 C7 1.0(10) . . . . ?
C5 C6 C7 C8 -0.5(11) . . . . ?
C4 C3 C8 C7 -0.1(8) . . . . ?
C1 C3 C8 C7 -178.0(5) . . . . ?
C6 C7 C8 C3 0.1(11) . . . . ?
N1 P1 C9 C14 -106.2(4) . . . . ?
C15 P1 C9 C14 14.5(4) . . . . ?
B1 P1 C9 C14 130.2(4) . . . . ?
Ba1 P1 C9 C14 -155.4(3) . . . . ?
N1 P1 C9 C10 68.5(4) . . . . ?
C15 P1 C9 C10 -170.7(3) . . . . ?
B1 P1 C9 C10 -55.1(4) . . . . ?
Ba1 P1 C9 C10 19.4(4) . . . . ?
C14 C9 C10 C11 -0.1(7) . . . . ?
P1 C9 C10 C11 -175.0(4) . . . . ?
C9 C10 C11 C12 -0.4(8) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C11 C12 C13 C14 1.1(8) . . . . ?
C12 C13 C14 C9 -1.6(7) . . . . ?
C10 C9 C14 C13 1.0(6) . . . . ?
P1 C9 C14 C13 175.8(3) . . . . ?
N1 P1 C15 C20 1.4(4) . . . . ?
C9 P1 C15 C20 -119.4(4) . . . . ?
B1 P1 C15 C20 124.2(4) . . . . ?
Ba1 P1 C15 C20 52.7(4) . . . . ?
N1 P1 C15 C16 -173.2(3) . . . . ?
C9 P1 C15 C16 66.1(4) . . . . ?
B1 P1 C15 C16 -50.3(4) . . . . ?
Ba1 P1 C15 C16 -121.9(3) . . . . ?
C20 C15 C16 C17 -0.2(7) . . . . ?
P1 C15 C16 C17 174.5(4) . . . . ?
C15 C16 C17 C18 0.1(8) . . . . ?
C16 C17 C18 C19 0.7(8) . . . . ?
C17 C18 C19 C20 -1.3(8) . . . . ?
C18 C19 C20 C15 1.2(7) . . . . ?
C16 C15 C20 C19 -0.4(7) . . . . ?
P1 C15 C20 C19 -175.2(4) . . . . ?
P2 N2 C21 C23 -148.9(3) . . . . ?
Ba1 N2 C21 C23 33.9(5) . . . . ?
P2 N2 C21 C22 88.8(4) . . . . ?
Ba1 N2 C21 C22 -88.4(4) . . . . ?
N2 C21 C23 C24 -68.5(5) . . . . ?
C22 C21 C23 C24 54.9(6) . . . . ?
N2 C21 C23 C28 111.3(5) . . . . ?
C22 C21 C23 C28 -125.3(5) . . . . ?
C28 C23 C24 C25 -2.0(7) . . . . ?
C21 C23 C24 C25 177.8(5) . . . . ?
C23 C24 C25 C26 3.1(9) . . . . ?
C24 C25 C26 C27 -2.8(10) . . . . ?
C25 C26 C27 C28 1.5(10) . . . . ?
C26 C27 C28 C23 -0.4(9) . . . . ?
C24 C23 C28 C27 0.6(7) . . . . ?
C21 C23 C28 C27 -179.2(5) . . . . ?
N2 P2 C29 C30 -94.6(4) . . . . ?
C35 P2 C29 C30 144.5(3) . . . . ?
B2 P2 C29 C30 30.2(4) . . . . ?
Ba1 P2 C29 C30 -42.6(4) . . . . ?
N2 P2 C29 C34 81.2(4) . . . . ?
C35 P2 C29 C34 -39.7(4) . . . . ?
B2 P2 C29 C34 -153.9(4) . . . . ?
Ba1 P2 C29 C34 133.3(3) . . . . ?
C34 C29 C30 C31 0.4(7) . . . . ?
P2 C29 C30 C31 176.5(4) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
C30 C31 C32 C33 0.7(8) . . . . ?
C31 C32 C33 C34 0.2(8) . . . . ?
C32 C33 C34 C29 -0.8(7) . . . . ?
C30 C29 C34 C33 0.5(7) . . . . ?
P2 C29 C34 C33 -175.4(4) . . . . ?
N2 P2 C35 C40 14.3(4) . . . . ?
C29 P2 C35 C40 135.4(4) . . . . ?
B2 P2 C35 C40 -107.7(4) . . . . ?
Ba1 P2 C35 C40 -38.3(4) . . . . ?
N2 P2 C35 C36 -170.8(4) . . . . ?
C29 P2 C35 C36 -49.7(4) . . . . ?
B2 P2 C35 C36 67.2(4) . . . . ?
Ba1 P2 C35 C36 136.6(3) . . . . ?
C40 C35 C36 C37 -0.8(8) . . . . ?
P2 C35 C36 C37 -175.7(4) . . . . ?
C35 C36 C37 C38 -0.8(8) . . . . ?
C36 C37 C38 C39 2.1(9) . . . . ?
C37 C38 C39 C40 -1.8(9) . . . . ?
C36 C35 C40 C39 1.1(7) . . . . ?
P2 C35 C40 C39 176.0(4) . . . . ?
C38 C39 C40 C35 0.1(8) . . . . ?
C44 O1 C41 C42 -20.7(7) . . . . ?
Ba1 O1 C41 C42 140.8(5) . . . . ?
O1 C41 C42 C43 34.9(7) . . . . ?
C41 C42 C43 C44 -36.2(7) . . . . ?
C41 O1 C44 C43 -2.9(6) . . . . ?
Ba1 O1 C44 C43 -163.2(3) . . . . ?
C42 C43 C44 O1 24.7(6) . . . . ?
C48 O2 C45 C46 -17.0(10) . . . . ?
Ba1 O2 C45 C46 165.9(8) . . . . ?
O2 C45 C46 C47 12.2(16) . . . . ?
C45 C46 C47 C48 -3.0(19) . . . . ?
C46 C47 C48 O2 -7.8(16) . . . . ?
C45 O2 C48 C47 15.6(11) . . . . ?
Ba1 O2 C48 C47 -167.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        70.78
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.693
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.073
